(2S)-1-[4-[(4-chlorophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C16H19ClN2O4 — CID 46889286

IUPAC(2S)-1-[4-[(4-chlorophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCC(=O)N1CCC[C@H]1C(=O)O)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O4/c17-12-5-3-11(4-6-12)10-18-14(20)7-8-15(21)19-9-1-2-13(19)16(22)23/h3-6,13H,1-2,7-10H2,(H,18,20)(H,22,23)/t13-/m0/s1
InChIKeyCYDZCFWTMBKLOW-ZDUSSCGKSA-N
MW338.79 g/mol
LogP1.81
Rot. Bonds6

About (2S)-1-[4-[(4-chlorophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-[(4-chlorophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 46889286) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is (2S)-1-[4-[(4-chlorophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[(4-chlorophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID46889286
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name(2S)-1-[4-[(4-chlorophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCC(=O)N1CCC[C@H]1C(=O)O)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O4/c17-12-5-3-11(4-6-12)10-18-14(20)7-8-15(21)19-9-1-2-13(19)16(22)23/h3-6,13H,1-2,7-10H2,(H,18,20)(H,22,23)/t13-/m0/s1
InChIKeyCYDZCFWTMBKLOW-ZDUSSCGKSA-N
XLogP1.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(4-chlorophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[(4-chlorophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 46889286) is (2S)-1-[4-[(4-chlorophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[(4-chlorophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[(4-chlorophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is O=C(CCC(=O)N1CCC[C@H]1C(=O)O)NCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[4-[(4-chlorophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CYDZCFWTMBKLOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c17-12-5-3-11(4-6-12)10-18-14(20)7-8-15(21)19-9-1-2-13(19)16(22)23/h3-6,13H,1-2,7-10H2,(H,18,20)(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-1-[4-[(4-chlorophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-[(4-chlorophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 338.79 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(4-chlorophenyl)methylamino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 46889286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).