tert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride

C98H136ClN5O13 — CID 161409941

IUPACtert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride
SMILESCC.CC.CC.CC.CC(C)(C)OC(=O)N1CCC(C(=O)CCc2ccc(OCc3ccccc3)cc2)C1.CC(C)(C)OC(=O)N1CCC(C(=O)O)C1.CN1CCC(C(=O)CCc2ccc(OCc3ccccc3)cc2)C1.Cl.NCc1ccc(OCc2ccccc2)cc1.O=C(CCc1ccc(OCc2ccccc2)cc1)C1CCNC1
InChIInChI=1S/C25H31NO4.C21H25NO2.C20H23NO2.C14H15NO.C10H17NO4.4C2H6.ClH/c1-25(2,3)30-24(28)26-16-15-21(17-26)23(27)14-11-19-9-12-22(13-10-19)29-18-20-7-5-4-6-8-20;1-22-14-13-19(15-22)21(23)12-9-17-7-10-20(11-8-17)24-16-18-5-3-2-4-6-18;22-20(18-12-13-21-14-18)11-8-16-6-9-19(10-7-16)23-15-17-4-2-1-3-5-17;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13;4*1-2;/h4-10,12-13,21H,11,14-18H2,1-3H3;2-8,10-11,19H,9,12-16H2,1H3;1-7,9-10,18,21H,8,11-15H2;1-9H,10-11,15H2;7H,4-6H2,1-3H3,(H,12,13);4*1-2H3;1H
InChIKeyLWTOJWWJDGHRSX-UHFFFAOYSA-N
MW1627.64 g/mol
LogP20.70
Rot. Bonds26

About tert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride

tert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride (PubChem CID 161409941) has the molecular formula C98H136ClN5O13 and a molecular weight of 1627.64 g/mol. Its IUPAC name is tert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride
PubChem CID161409941
Molecular FormulaC98H136ClN5O13
Molecular Weight1627.64 g/mol
Exact Mass1625.98
IUPAC Nametert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride
SMILESCC.CC.CC.CC.CC(C)(C)OC(=O)N1CCC(C(=O)CCc2ccc(OCc3ccccc3)cc2)C1.CC(C)(C)OC(=O)N1CCC(C(=O)O)C1.CN1CCC(C(=O)CCc2ccc(OCc3ccccc3)cc2)C1.Cl.NCc1ccc(OCc2ccccc2)cc1.O=C(CCc1ccc(OCc2ccccc2)cc1)C1CCNC1
InChIInChI=1S/C25H31NO4.C21H25NO2.C20H23NO2.C14H15NO.C10H17NO4.4C2H6.ClH/c1-25(2,3)30-24(28)26-16-15-21(17-26)23(27)14-11-19-9-12-22(13-10-19)29-18-20-7-5-4-6-8-20;1-22-14-13-19(15-22)21(23)12-9-17-7-10-20(11-8-17)24-16-18-5-3-2-4-6-18;22-20(18-12-13-21-14-18)11-8-16-6-9-19(10-7-16)23-15-17-4-2-1-3-5-17;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13;4*1-2;/h4-10,12-13,21H,11,14-18H2,1-3H3;2-8,10-11,19H,9,12-16H2,1H3;1-7,9-10,18,21H,8,11-15H2;1-9H,10-11,15H2;7H,4-6H2,1-3H3,(H,12,13);4*1-2H3;1H
InChIKeyLWTOJWWJDGHRSX-UHFFFAOYSA-N
XLogP20.70
TPSA225.80 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001627.64
LogP ≤ 520.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride with MolForge

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Related Compounds

(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid
CID 157115199
bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium;(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid
CID 157207071
tert-butyl (3S,4R)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3S,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride
CID 157417635
bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);(2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid
CID 157558470
4-Amino-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;methyl 1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 157951871
2-[4-(4-ethoxyphenyl)phenoxy]ethyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;1,2,2,5,5-pentamethyl-N-[10-oxo-10-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)decyl]pyrrolidine-3-carboxamide;8-(1,2,2,5,5-pentamethylpyrrolidine-3-carbonyl)oxyoctyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate;2-[4-(4-propylphenyl)phenoxy]ethyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 158048646
tert-butyl (3R,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-methoxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;methane;6-[[(3R,4R)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 158721728
(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;bis((2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid);(2S,3R,4S)-1-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid
CID 158891235
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;(2S,5R)-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid
CID 159048942
(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate);methyl (3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 159086027
bis(tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate);(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 159088483
tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;4-(3,3-dimethylbutanoyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 159152472

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride?
The IUPAC name of tert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride (CID 161409941) is tert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride.
What is the SMILES notation for tert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride?
The canonical SMILES for tert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride is CC.CC.CC.CC.CC(C)(C)OC(=O)N1CCC(C(=O)CCc2ccc(OCc3ccccc3)cc2)C1.CC(C)(C)OC(=O)N1CCC(C(=O)O)C1.CN1CCC(C(=O)CCc2ccc(OCc3ccccc3)cc2)C1.Cl.NCc1ccc(OCc2ccccc2)cc1.O=C(CCc1ccc(OCc2ccccc2)cc1)C1CCNC1.
What is the InChIKey of tert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride?
The InChIKey is LWTOJWWJDGHRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4.C21H25NO2.C20H23NO2.C14H15NO.C10H17NO4.4C2H6.ClH/c1-25(2,3)30-24(28)26-16-15-21(17-26)23(27)14-11-19-9-12-22(13-10-19)29-18-20-7-5-4-6-8-20;1-22-14-13-19(15-22)21(23)12-9-17-7-10-20(11-8-17)24-16-18-5-3-2-4-6-18;22-20(18-12-13-21-14-18)11-8-16-6-9-19(10-7-16)23-15-17-4-2-1-3-5-17;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13;4*1-2;/h4-10,12-13,21H,11,14-18H2,1-3H3;2-8,10-11,19H,9,12-16H2,1H3;1-7,9-10,18,21H,8,11-15H2;1-9H,10-11,15H2;7H,4-6H2,1-3H3,(H,12,13);4*1-2H3;1H.
What are the key properties of tert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride?
tert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride has a molecular weight of 1627.64 g/mol, XLogP of 20.70, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-1-carboxylate;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(1-methylpyrrolidin-3-yl)-3-(4-phenylmethoxyphenyl)propan-1-one;(4-phenylmethoxyphenyl)methanamine;3-(4-phenylmethoxyphenyl)-1-pyrrolidin-3-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 161409941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).