(3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid

C23H26N2O4 — CID 68916441

IUPAC(3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](N(CC2CCC2)C(=O)c2ccccc2Oc2ccccc2)C1
InChIInChI=1S/C23H26N2O4/c26-22(20-11-4-5-12-21(20)29-19-9-2-1-3-10-19)25(15-17-7-6-8-17)18-13-14-24(16-18)23(27)28/h1-5,9-12,17-18H,6-8,13-16H2,(H,27,28)/t18-/m0/s1
InChIKeyOYAWZTKVZIPRAV-SFHVURJKSA-N
MW394.47 g/mol
LogP4.47
Rot. Bonds6

About (3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid

(3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 68916441) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid
PubChem CID68916441
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](N(CC2CCC2)C(=O)c2ccccc2Oc2ccccc2)C1
InChIInChI=1S/C23H26N2O4/c26-22(20-11-4-5-12-21(20)29-19-9-2-1-3-10-19)25(15-17-7-6-8-17)18-13-14-24(16-18)23(27)28/h1-5,9-12,17-18H,6-8,13-16H2,(H,27,28)/t18-/m0/s1
InChIKeyOYAWZTKVZIPRAV-SFHVURJKSA-N
XLogP4.47
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopentyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid
CID 68915779
(3S)-3-[cyclobutylmethyl-[2-(1,1-difluoroethyl)benzoyl]amino]pyrrolidine-1-carboxylic acid
CID 68918141
[3-(hydroxymethyl)piperidin-1-yl]-(2-phenoxyphenyl)methanone
CID 110878410
(4-aminopiperidin-1-yl)-(2-phenoxyphenyl)methanone
CID 119373846
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone
CID 90584913
N-[[1-(2-phenoxybenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 47029623
N-(2,2-difluoroethyl)-2-phenoxy-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride
CID 87679944
1-(2-phenoxybenzoyl)piperidine-3-carboxylic acid
CID 45429227
[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone
CID 70737813
2-phenoxy-N-pyrrolidin-3-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 72983499
(3S)-3-[(2-ethylsulfanylbenzoyl)-(2-methylpropyl)amino]pyrrolidine-1-carboxylic acid
CID 68985482
3-[cyclopropylmethyl(methyl)amino]pyrrolidine-1-carboxylic acid
CID 174821287

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid (CID 68916441) is (3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](N(CC2CCC2)C(=O)c2ccccc2Oc2ccccc2)C1.
What is the InChIKey of (3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid?
The InChIKey is OYAWZTKVZIPRAV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-22(20-11-4-5-12-21(20)29-19-9-2-1-3-10-19)25(15-17-7-6-8-17)18-13-14-24(16-18)23(27)28/h1-5,9-12,17-18H,6-8,13-16H2,(H,27,28)/t18-/m0/s1.
What are the key properties of (3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid?
(3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[cyclobutylmethyl-(2-phenoxybenzoyl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68916441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).