benzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid

C22H28N2O4 — CID 67302978

IUPACbenzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid
SMILESCOc1ccc([C@@H](O)[C@@H](CN2CCCC2)N(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H28N2O4/c1-28-19-11-9-18(10-12-19)21(25)20(16-23-13-5-6-14-23)24(22(26)27)15-17-7-3-2-4-8-17/h2-4,7-12,20-21,25H,5-6,13-16H2,1H3,(H,26,27)/t20-,21-/m1/s1
InChIKeyPKCRCMPSEWWVIP-NHCUHLMSSA-N
MW384.48 g/mol
LogP3.37
Rot. Bonds8

About benzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid

benzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid (PubChem CID 67302978) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is benzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid
PubChem CID67302978
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namebenzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid
SMILESCOc1ccc([C@@H](O)[C@@H](CN2CCCC2)N(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H28N2O4/c1-28-19-11-9-18(10-12-19)21(25)20(16-23-13-5-6-14-23)24(22(26)27)15-17-7-3-2-4-8-17/h2-4,7-12,20-21,25H,5-6,13-16H2,1H3,(H,26,27)/t20-,21-/m1/s1
InChIKeyPKCRCMPSEWWVIP-NHCUHLMSSA-N
XLogP3.37
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-2-phenyl-3-pyrrolidin-1-ylpropan-1-ol
CID 3102574
(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-pyrrolidin-1-ylpropan-1-ol
CID 822969
N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxohexanamide
CID 59530968
[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid
CID 68513118
(1S,2S)-2-amino-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 11652165
3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid
CID 117245121
N-(1,3-benzothiazol-2-ylmethyl)-N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59531058
2-(azepan-1-yl)-1-(4-methoxyphenyl)ethanol
CID 54944635
[(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate
CID 7411313
benzyl N-cycloprop-2-en-1-yl-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 163547277
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 58336042
1-(4-methoxyphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide
CID 56645217

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid?
The IUPAC name of benzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid (CID 67302978) is benzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid is COc1ccc([C@@H](O)[C@@H](CN2CCCC2)N(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of benzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid?
The InChIKey is PKCRCMPSEWWVIP-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-28-19-11-9-18(10-12-19)21(25)20(16-23-13-5-6-14-23)24(22(26)27)15-17-7-3-2-4-8-17/h2-4,7-12,20-21,25H,5-6,13-16H2,1H3,(H,26,27)/t20-,21-/m1/s1.
What are the key properties of benzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid?
benzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid has a molecular weight of 384.48 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid is sourced from PubChem (CID 67302978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).