(2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid

C16H19ClN2O4 — CID 119365109

IUPAC(2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)NC(CC(=O)N1CCC[C@H]1C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O4/c1-10(20)18-13(11-4-6-12(17)7-5-11)9-15(21)19-8-2-3-14(19)16(22)23/h4-7,13-14H,2-3,8-9H2,1H3,(H,18,20)(H,22,23)/t13?,14-/m0/s1
InChIKeyZZPKYDOPOZFCML-KZUDCZAMSA-N
MW338.79 g/mol
LogP1.98
Rot. Bonds5

About (2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365109) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is (2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119365109
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name(2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)NC(CC(=O)N1CCC[C@H]1C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O4/c1-10(20)18-13(11-4-6-12(17)7-5-11)9-15(21)19-8-2-3-14(19)16(22)23/h4-7,13-14H,2-3,8-9H2,1H3,(H,18,20)(H,22,23)/t13?,14-/m0/s1
InChIKeyZZPKYDOPOZFCML-KZUDCZAMSA-N
XLogP1.98
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119371259
N-[3-(2-benzylpyrrolidin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]acetamide
CID 51338064
N-[1-(4-chlorophenyl)-3-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide
CID 49048926
N-[3-[2-(1-aminoethyl)piperidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride
CID 119436675
N-[1-(4-chlorophenyl)-3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]acetamide
CID 119491794
[1-(4-chlorophenyl)-3-(2-methylpiperidin-1-yl)-3-oxopropyl]urea
CID 42994936
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 119632606
N-[1-(4-chlorophenyl)-3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 42931935
N-[1-(4-chlorophenyl)-3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 55902543
(2R)-1-[(3S)-3-acetamido-3-(2-ethoxyphenyl)propanoyl]piperidine-2-carboxylic acid
CID 129467398
N-[1-(4-chlorophenyl)-3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
CID 119545597
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 119365109) is (2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid is CC(=O)NC(CC(=O)N1CCC[C@H]1C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZZPKYDOPOZFCML-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-10(20)18-13(11-4-6-12(17)7-5-11)9-15(21)19-8-2-3-14(19)16(22)23/h4-7,13-14H,2-3,8-9H2,1H3,(H,18,20)(H,22,23)/t13?,14-/m0/s1.
What are the key properties of (2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 338.79 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).