(2S,3R,4S)-N-benzhydryl-3-hydroxy-4-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide

C31H30N2O3 — CID 166860954

IUPAC(2S,3R,4S)-N-benzhydryl-3-hydroxy-4-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)[C@H]1NC[C@H](c2ccccc2OCc2ccccc2)[C@H]1O
InChIInChI=1S/C31H30N2O3/c34-30-26(25-18-10-11-19-27(25)36-21-22-12-4-1-5-13-22)20-32-29(30)31(35)33-28(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-19,26,28-30,32,34H,20-21H2,(H,33,35)/t26-,29+,30-/m1/s1
InChIKeyGOTCLPMBMKKHFW-JJZPZGAKSA-N
MW478.59 g/mol
LogP4.59
Rot. Bonds8

About (2S,3R,4S)-N-benzhydryl-3-hydroxy-4-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide

(2S,3R,4S)-N-benzhydryl-3-hydroxy-4-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 166860954) has the molecular formula C31H30N2O3 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2S,3R,4S)-N-benzhydryl-3-hydroxy-4-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-N-benzhydryl-3-hydroxy-4-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID166860954
Molecular FormulaC31H30N2O3
Molecular Weight478.59 g/mol
Exact Mass478.23
IUPAC Name(2S,3R,4S)-N-benzhydryl-3-hydroxy-4-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)[C@H]1NC[C@H](c2ccccc2OCc2ccccc2)[C@H]1O
InChIInChI=1S/C31H30N2O3/c34-30-26(25-18-10-11-19-27(25)36-21-22-12-4-1-5-13-22)20-32-29(30)31(35)33-28(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-19,26,28-30,32,34H,20-21H2,(H,33,35)/t26-,29+,30-/m1/s1
InChIKeyGOTCLPMBMKKHFW-JJZPZGAKSA-N
XLogP4.59
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2S)-2-(2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 18653088
2-(2-phenylmethoxyphenyl)azetidine
CID 130043680
methyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride
CID 165109762
(4R)-2-(2-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 22827572
ethane;methane;4-(2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 163370228
[2-(5-fluoro-2-phenylmethoxyphenoxy)-2-hydroxy-1-phenylethyl]carbamic acid
CID 175504833
N-benzhydrylpiperidine-4-carboxamide
CID 119263888
6-phenyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2962566
N-benzhydryl-2-[(3-methylphenyl)methoxy]benzamide
CID 7930966
(2S,3S,4S)-3-hydroxy-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 71294747
2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one
CID 5240450
2-methoxyethyl (3R,4S)-2-methylidene-6-oxo-4-(2-phenylmethoxyphenyl)piperidine-3-carboxylate
CID 2167593

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-N-benzhydryl-3-hydroxy-4-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R,4S)-N-benzhydryl-3-hydroxy-4-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide (CID 166860954) is (2S,3R,4S)-N-benzhydryl-3-hydroxy-4-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S)-N-benzhydryl-3-hydroxy-4-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S)-N-benzhydryl-3-hydroxy-4-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)[C@H]1NC[C@H](c2ccccc2OCc2ccccc2)[C@H]1O.
What is the InChIKey of (2S,3R,4S)-N-benzhydryl-3-hydroxy-4-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is GOTCLPMBMKKHFW-JJZPZGAKSA-N. The full InChI is InChI=1S/C31H30N2O3/c34-30-26(25-18-10-11-19-27(25)36-21-22-12-4-1-5-13-22)20-32-29(30)31(35)33-28(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-19,26,28-30,32,34H,20-21H2,(H,33,35)/t26-,29+,30-/m1/s1.
What are the key properties of (2S,3R,4S)-N-benzhydryl-3-hydroxy-4-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide?
(2S,3R,4S)-N-benzhydryl-3-hydroxy-4-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 478.59 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-N-benzhydryl-3-hydroxy-4-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 166860954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).