bis(tert-butyl 3-(2-carbamoylphenyl)pyrrolidine-1-carboxylate);tert-butyl 3-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid;methyl 2-pyrrolidin-3-ylbenzoate;2-pyrrolidin-3-ylbenzamide;hydrochloride

C88H118ClN9O17 — CID 158952380

IUPACbis(tert-butyl 3-(2-carbamoylphenyl)pyrrolidine-1-carboxylate);tert-butyl 3-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid;methyl 2-pyrrolidin-3-ylbenzoate;2-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2C(=O)O)C1.CC(C)(C)OC(=O)N1CCC(c2ccccc2C(N)=O)C1.CC(C)(C)OC(=O)N1CCC(c2ccccc2C(N)=O)C1.COC(=O)c1ccccc1C1CCN(C(=O)OC(C)(C)C)C1.COC(=O)c1ccccc1C1CCNC1.Cl.NC(=O)c1ccccc1C1CCNC1
InChIInChI=1S/C17H23NO4.2C16H22N2O3.C16H21NO4.C12H15NO2.C11H14N2O.ClH/c1-17(2,3)22-16(20)18-10-9-12(11-18)13-7-5-6-8-14(13)15(19)21-4;2*1-16(2,3)21-15(20)18-9-8-11(10-18)12-6-4-5-7-13(12)14(17)19;1-16(2,3)21-15(20)17-9-8-11(10-17)12-6-4-5-7-13(12)14(18)19;1-15-12(14)11-5-3-2-4-10(11)9-6-7-13-8-9;12-11(14)10-4-2-1-3-9(10)8-5-6-13-7-8;/h5-8,12H,9-11H2,1-4H3;2*4-7,11H,8-10H2,1-3H3,(H2,17,19);4-7,11H,8-10H2,1-3H3,(H,18,19);2-5,9,13H,6-8H2,1H3;1-4,8,13H,5-7H2,(H2,12,14);1H
InChIKeyUJRITPURKCVJLG-UHFFFAOYSA-N
MW1609.41 g/mol
LogP14.16
Rot. Bonds12

About bis(tert-butyl 3-(2-carbamoylphenyl)pyrrolidine-1-carboxylate);tert-butyl 3-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid;methyl 2-pyrrolidin-3-ylbenzoate;2-pyrrolidin-3-ylbenzamide;hydrochloride

bis(tert-butyl 3-(2-carbamoylphenyl)pyrrolidine-1-carboxylate);tert-butyl 3-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid;methyl 2-pyrrolidin-3-ylbenzoate;2-pyrrolidin-3-ylbenzamide;hydrochloride (PubChem CID 158952380) has the molecular formula C88H118ClN9O17 and a molecular weight of 1609.41 g/mol. Its IUPAC name is bis(tert-butyl 3-(2-carbamoylphenyl)pyrrolidine-1-carboxylate);tert-butyl 3-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid;methyl 2-pyrrolidin-3-ylbenzoate;2-pyrrolidin-3-ylbenzamide;hydrochloride.

Molecular Properties

Compound Namebis(tert-butyl 3-(2-carbamoylphenyl)pyrrolidine-1-carboxylate);tert-butyl 3-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid;methyl 2-pyrrolidin-3-ylbenzoate;2-pyrrolidin-3-ylbenzamide;hydrochloride
PubChem CID158952380
Molecular FormulaC88H118ClN9O17
Molecular Weight1609.41 g/mol
Exact Mass1607.83
IUPAC Namebis(tert-butyl 3-(2-carbamoylphenyl)pyrrolidine-1-carboxylate);tert-butyl 3-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid;methyl 2-pyrrolidin-3-ylbenzoate;2-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2C(=O)O)C1.CC(C)(C)OC(=O)N1CCC(c2ccccc2C(N)=O)C1.CC(C)(C)OC(=O)N1CCC(c2ccccc2C(N)=O)C1.COC(=O)c1ccccc1C1CCN(C(=O)OC(C)(C)C)C1.COC(=O)c1ccccc1C1CCNC1.Cl.NC(=O)c1ccccc1C1CCNC1
InChIInChI=1S/C17H23NO4.2C16H22N2O3.C16H21NO4.C12H15NO2.C11H14N2O.ClH/c1-17(2,3)22-16(20)18-10-9-12(11-18)13-7-5-6-8-14(13)15(19)21-4;2*1-16(2,3)21-15(20)18-9-8-11(10-18)12-6-4-5-7-13(12)14(17)19;1-16(2,3)21-15(20)17-9-8-11(10-17)12-6-4-5-7-13(12)14(18)19;1-15-12(14)11-5-3-2-4-10(11)9-6-7-13-8-9;12-11(14)10-4-2-1-3-9(10)8-5-6-13-7-8;/h5-8,12H,9-11H2,1-4H3;2*4-7,11H,8-10H2,1-3H3,(H2,17,19);4-7,11H,8-10H2,1-3H3,(H,18,19);2-5,9,13H,6-8H2,1H3;1-4,8,13H,5-7H2,(H2,12,14);1H
InChIKeyUJRITPURKCVJLG-UHFFFAOYSA-N
XLogP14.16
TPSA361.39 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001609.41
LogP ≤ 514.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze bis(tert-butyl 3-(2-carbamoylphenyl)pyrrolidine-1-carboxylate);tert-butyl 3-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid;methyl 2-pyrrolidin-3-ylbenzoate;2-pyrrolidin-3-ylbenzamide;hydrochloride with MolForge

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Related Compounds

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid
CID 158090009
tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid
CID 158090011
[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate
CID 158423481
[(2S,4S)-4-butan-2-yl-5,5-diethyl-2-methyl-1,3-oxazolidin-3-yl]-phenylmethanone;bis([(2S,4S)-4-butan-2-yl-2-methyl-5,5-dipropyl-1,3-oxazolidin-3-yl]-phenylmethanone);(2S,4S)-4-butan-2-yl-2-phenyl-5,5-dipropyl-1,3-oxazolidine;bis([(2S,4S)-5,5-diethyl-2-methyl-4-(2-methylpropyl)-1,3-oxazolidin-3-yl]-phenylmethanone);bis([(2S,4S)-2-methyl-4-(2-methylpropyl)-5,5-dipropyl-1,3-oxazolidin-3-yl]-phenylmethanone)
CID 158446917
tert-butyl 2-[3-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-formylphenyl)pyrrolidine-1-carboxylate;tert-butyl 2-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;N,N-dimethyl-1-(3-pyrrolidin-2-ylphenyl)methanamine;methane
CID 158470931
N-hydroxy-1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxamide;methyl 1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate;1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid
CID 159318495
tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;methane;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid
CID 160401298
bis(2-O-benzyl 1-O-tert-butyl pyrazolidine-1,2-dicarboxylate);benzyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]pyrazolidine-1-carboxylate;benzyl pyrazolidine-1-carboxylate;tert-butyl N-[[4-[2-(1-phenylmethoxyethenyl)pyrazolidine-1-carbonyl]phenyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;hydrochloride
CID 161165411
(2S)-2-benzhydrylpyrrolidine;diphenyl-[(2S)-pyrrolidin-2-yl]methanol;[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-phenylmethanone;(2S)-2-[methoxy(diphenyl)methyl]-1-methylpyrrolidine;(2S)-2-[methoxy(diphenyl)methyl]pyrrolidine;[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-phenylmethanone;(2S)-2-(methoxymethyl)pyrrolidine;[(2S)-1-methylpyrrolidin-2-yl]-diphenylmethanol
CID 161493376
tert-butyl 2-[3-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-formylphenyl)pyrrolidine-1-carboxylate;tert-butyl 2-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;N,N-dimethyl-1-(3-pyrrolidin-2-ylphenyl)methanamine
CID 161666575
tert-butyl 4-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-ethyl-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate;2-O-tert-butyl 4-O-methyl 1,3-dihydroisoindole-2,4-dicarboxylate;methyl 2,3-dihydro-1H-isoindol-2-ium-4-carboxylate;chloride
CID 167565993

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 3-(2-carbamoylphenyl)pyrrolidine-1-carboxylate);tert-butyl 3-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid;methyl 2-pyrrolidin-3-ylbenzoate;2-pyrrolidin-3-ylbenzamide;hydrochloride?
The IUPAC name of bis(tert-butyl 3-(2-carbamoylphenyl)pyrrolidine-1-carboxylate);tert-butyl 3-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid;methyl 2-pyrrolidin-3-ylbenzoate;2-pyrrolidin-3-ylbenzamide;hydrochloride (CID 158952380) is bis(tert-butyl 3-(2-carbamoylphenyl)pyrrolidine-1-carboxylate);tert-butyl 3-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid;methyl 2-pyrrolidin-3-ylbenzoate;2-pyrrolidin-3-ylbenzamide;hydrochloride.
What is the SMILES notation for bis(tert-butyl 3-(2-carbamoylphenyl)pyrrolidine-1-carboxylate);tert-butyl 3-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid;methyl 2-pyrrolidin-3-ylbenzoate;2-pyrrolidin-3-ylbenzamide;hydrochloride?
The canonical SMILES for bis(tert-butyl 3-(2-carbamoylphenyl)pyrrolidine-1-carboxylate);tert-butyl 3-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid;methyl 2-pyrrolidin-3-ylbenzoate;2-pyrrolidin-3-ylbenzamide;hydrochloride is CC(C)(C)OC(=O)N1CCC(c2ccccc2C(=O)O)C1.CC(C)(C)OC(=O)N1CCC(c2ccccc2C(N)=O)C1.CC(C)(C)OC(=O)N1CCC(c2ccccc2C(N)=O)C1.COC(=O)c1ccccc1C1CCN(C(=O)OC(C)(C)C)C1.COC(=O)c1ccccc1C1CCNC1.Cl.NC(=O)c1ccccc1C1CCNC1.
What is the InChIKey of bis(tert-butyl 3-(2-carbamoylphenyl)pyrrolidine-1-carboxylate);tert-butyl 3-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid;methyl 2-pyrrolidin-3-ylbenzoate;2-pyrrolidin-3-ylbenzamide;hydrochloride?
The InChIKey is UJRITPURKCVJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4.2C16H22N2O3.C16H21NO4.C12H15NO2.C11H14N2O.ClH/c1-17(2,3)22-16(20)18-10-9-12(11-18)13-7-5-6-8-14(13)15(19)21-4;2*1-16(2,3)21-15(20)18-9-8-11(10-18)12-6-4-5-7-13(12)14(17)19;1-16(2,3)21-15(20)17-9-8-11(10-17)12-6-4-5-7-13(12)14(18)19;1-15-12(14)11-5-3-2-4-10(11)9-6-7-13-8-9;12-11(14)10-4-2-1-3-9(10)8-5-6-13-7-8;/h5-8,12H,9-11H2,1-4H3;2*4-7,11H,8-10H2,1-3H3,(H2,17,19);4-7,11H,8-10H2,1-3H3,(H,18,19);2-5,9,13H,6-8H2,1H3;1-4,8,13H,5-7H2,(H2,12,14);1H.
What are the key properties of bis(tert-butyl 3-(2-carbamoylphenyl)pyrrolidine-1-carboxylate);tert-butyl 3-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid;methyl 2-pyrrolidin-3-ylbenzoate;2-pyrrolidin-3-ylbenzamide;hydrochloride?
bis(tert-butyl 3-(2-carbamoylphenyl)pyrrolidine-1-carboxylate);tert-butyl 3-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid;methyl 2-pyrrolidin-3-ylbenzoate;2-pyrrolidin-3-ylbenzamide;hydrochloride has a molecular weight of 1609.41 g/mol, XLogP of 14.16, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 3-(2-carbamoylphenyl)pyrrolidine-1-carboxylate);tert-butyl 3-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid;methyl 2-pyrrolidin-3-ylbenzoate;2-pyrrolidin-3-ylbenzamide;hydrochloride is sourced from PubChem (CID 158952380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).