tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine

C78H98N4O13 — CID 158156623

IUPACtert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccccc2)C[C@H]1CO.CC(C)(C)OC(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1.CC(C)[C@H](C)C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1.c1ccc(OC[C@@H]2CC(Oc3ccccc3)CN2)cc1
InChIInChI=1S/C23H29NO3.C22H27NO4.C17H19NO2.C16H23NO4/c1-17(2)18(3)23(25)24-15-22(27-21-12-8-5-9-13-21)14-19(24)16-26-20-10-6-4-7-11-20;1-22(2,3)27-21(24)23-15-20(26-19-12-8-5-9-13-19)14-17(23)16-25-18-10-6-4-7-11-18;1-3-7-15(8-4-1)19-13-14-11-17(12-18-14)20-16-9-5-2-6-10-16;1-16(2,3)21-15(19)17-10-14(9-12(17)11-18)20-13-7-5-4-6-8-13/h4-13,17-19,22H,14-16H2,1-3H3;4-13,17,20H,14-16H2,1-3H3;1-10,14,17-18H,11-13H2;4-8,12,14,18H,9-11H2,1-3H3/t18-,19-,22?;17-,20?;14-,17?;12-,14?/m0000/s1
InChIKeyFVTPBPFTEHYGNS-SRAGEPPJSA-N
MW1299.66 g/mol
LogP14.24
Rot. Bonds20

About tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine

tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine (PubChem CID 158156623) has the molecular formula C78H98N4O13 and a molecular weight of 1299.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine
PubChem CID158156623
Molecular FormulaC78H98N4O13
Molecular Weight1299.66 g/mol
Exact Mass1298.71
IUPAC Nametert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccccc2)C[C@H]1CO.CC(C)(C)OC(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1.CC(C)[C@H](C)C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1.c1ccc(OC[C@@H]2CC(Oc3ccccc3)CN2)cc1
InChIInChI=1S/C23H29NO3.C22H27NO4.C17H19NO2.C16H23NO4/c1-17(2)18(3)23(25)24-15-22(27-21-12-8-5-9-13-21)14-19(24)16-26-20-10-6-4-7-11-20;1-22(2,3)27-21(24)23-15-20(26-19-12-8-5-9-13-19)14-17(23)16-25-18-10-6-4-7-11-18;1-3-7-15(8-4-1)19-13-14-11-17(12-18-14)20-16-9-5-2-6-10-16;1-16(2,3)21-15(19)17-10-14(9-12(17)11-18)20-13-7-5-4-6-8-13/h4-13,17-19,22H,14-16H2,1-3H3;4-13,17,20H,14-16H2,1-3H3;1-10,14,17-18H,11-13H2;4-8,12,14,18H,9-11H2,1-3H3/t18-,19-,22?;17-,20?;14-,17?;12-,14?/m0000/s1
InChIKeyFVTPBPFTEHYGNS-SRAGEPPJSA-N
XLogP14.24
TPSA176.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.66
LogP ≤ 514.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine with MolForge

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Related Compounds

(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine
CID 157327675
(2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine
CID 157327676
(2S)-2-amino-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;1-ethyl-2-[(E)-3-[(1S,3R)-3-phenoxycyclopentyl]prop-2-enoxy]benzene;(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 157540909
tert-butyl (2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate;(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine
CID 157683744
(2S)-2-amino-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidine;(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 157908133
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2-(phenoxymethyl)pyrrolidine
CID 158118643
(2S)-2-amino-3-methyl-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;tert-butyl (2S,4S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate;tert-butyl (2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine
CID 158190721
tert-butyl (2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate;(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidine;(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 158312367
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide;hydrochloride
CID 158409753
[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium
CID 159197270
(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[15.2.2.17,10]docosa-1(20),17(21),18-triene-9-carboxylic acid;bis(methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[15.2.2.17,10]docosa-1(20),17(21),18-triene-9-carboxylate);methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[3-(4-hydroxyphenyl)propanoylamino]acetyl]-4-(3-hydroxypropoxy)pyrrolidine-2-carboxylate
CID 160071238
(2S)-2-amino-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;tert-butyl N-[1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,4S)-2-[(E)-3-hydroxyprop-1-enyl]-4-phenoxypyrrolidine-1-carboxylate;(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidine
CID 160090741

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine?
The IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine (CID 158156623) is tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine.
What is the SMILES notation for tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine?
The canonical SMILES for tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine is CC(C)(C)OC(=O)N1CC(Oc2ccccc2)C[C@H]1CO.CC(C)(C)OC(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1.CC(C)[C@H](C)C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1.c1ccc(OC[C@@H]2CC(Oc3ccccc3)CN2)cc1.
What is the InChIKey of tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine?
The InChIKey is FVTPBPFTEHYGNS-SRAGEPPJSA-N. The full InChI is InChI=1S/C23H29NO3.C22H27NO4.C17H19NO2.C16H23NO4/c1-17(2)18(3)23(25)24-15-22(27-21-12-8-5-9-13-21)14-19(24)16-26-20-10-6-4-7-11-20;1-22(2,3)27-21(24)23-15-20(26-19-12-8-5-9-13-19)14-17(23)16-25-18-10-6-4-7-11-18;1-3-7-15(8-4-1)19-13-14-11-17(12-18-14)20-16-9-5-2-6-10-16;1-16(2,3)21-15(19)17-10-14(9-12(17)11-18)20-13-7-5-4-6-8-13/h4-13,17-19,22H,14-16H2,1-3H3;4-13,17,20H,14-16H2,1-3H3;1-10,14,17-18H,11-13H2;4-8,12,14,18H,9-11H2,1-3H3/t18-,19-,22?;17-,20?;14-,17?;12-,14?/m0000/s1.
What are the key properties of tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine?
tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine has a molecular weight of 1299.66 g/mol, XLogP of 14.24, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate;tert-butyl (2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate;(2S)-2,3-dimethyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one;(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidine is sourced from PubChem (CID 158156623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).