(3S,4S)-1-(3-acetamidobenzoyl)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid

C18H24N2O4 — CID 166317665

IUPAC(3S,4S)-1-(3-acetamidobenzoyl)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)Nc1cccc(C(=O)N2C[C@@H](CC(C)C)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C18H24N2O4/c1-11(2)7-14-9-20(10-16(14)18(23)24)17(22)13-5-4-6-15(8-13)19-12(3)21/h4-6,8,11,14,16H,7,9-10H2,1-3H3,(H,19,21)(H,23,24)/t14-,16-/m1/s1
InChIKeyCWEGFPMXJTVERO-GDBMZVCRSA-N
MW332.40 g/mol
LogP2.46
Rot. Bonds5

About (3S,4S)-1-(3-acetamidobenzoyl)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-acetamidobenzoyl)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid (PubChem CID 166317665) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3S,4S)-1-(3-acetamidobenzoyl)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-acetamidobenzoyl)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid
PubChem CID166317665
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(3S,4S)-1-(3-acetamidobenzoyl)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)Nc1cccc(C(=O)N2C[C@@H](CC(C)C)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C18H24N2O4/c1-11(2)7-14-9-20(10-16(14)18(23)24)17(22)13-5-4-6-15(8-13)19-12(3)21/h4-6,8,11,14,16H,7,9-10H2,1-3H3,(H,19,21)(H,23,24)/t14-,16-/m1/s1
InChIKeyCWEGFPMXJTVERO-GDBMZVCRSA-N
XLogP2.46
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)phenyl]acetamide
CID 106671409
N-[3-(3-hydroxyazetidine-1-carbonyl)phenyl]acetamide
CID 55178587
N-[3-(3,5-dimethyl-4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 110662564
N-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]acetamide
CID 120744908
(3S,4S)-1-[3-(propanoylamino)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950477
N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide
CID 69147922
N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806834
5-methyl-1-[3-(propanoylamino)benzoyl]piperidine-3-carboxylic acid
CID 122118740
(3S)-1-(3-acetamidobenzoyl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92729485
4-(3-acetamidobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 38724570
N-[3-[4-[4-(2-methylpropyl)benzoyl]piperidine-1-carbonyl]phenyl]acetamide
CID 55707534
N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 47289091

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-acetamidobenzoyl)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-acetamidobenzoyl)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid (CID 166317665) is (3S,4S)-1-(3-acetamidobenzoyl)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-acetamidobenzoyl)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-acetamidobenzoyl)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid is CC(=O)Nc1cccc(C(=O)N2C[C@@H](CC(C)C)[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S,4S)-1-(3-acetamidobenzoyl)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CWEGFPMXJTVERO-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-11(2)7-14-9-20(10-16(14)18(23)24)17(22)13-5-4-6-15(8-13)19-12(3)21/h4-6,8,11,14,16H,7,9-10H2,1-3H3,(H,19,21)(H,23,24)/t14-,16-/m1/s1.
What are the key properties of (3S,4S)-1-(3-acetamidobenzoyl)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-acetamidobenzoyl)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-acetamidobenzoyl)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166317665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).