(2S,4S)-4-(4-chlorobenzoyl)oxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

C16H18ClNO5S — CID 54194029

IUPAC(2S,4S)-4-(4-chlorobenzoyl)oxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@@H](OC(=O)c2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H18ClNO5S/c1-9(8-24)14(19)18-7-12(6-13(18)15(20)21)23-16(22)10-2-4-11(17)5-3-10/h2-5,9,12-13,24H,6-8H2,1H3,(H,20,21)/t9?,12-,13-/m0/s1
InChIKeyPKNBSAPLUHGUQR-AXRFISIWSA-N
MW371.84 g/mol
LogP2.12
Rot. Bonds5

About (2S,4S)-4-(4-chlorobenzoyl)oxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-(4-chlorobenzoyl)oxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 54194029) has the molecular formula C16H18ClNO5S and a molecular weight of 371.84 g/mol. Its IUPAC name is (2S,4S)-4-(4-chlorobenzoyl)oxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(4-chlorobenzoyl)oxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID54194029
Molecular FormulaC16H18ClNO5S
Molecular Weight371.84 g/mol
Exact Mass371.06
IUPAC Name(2S,4S)-4-(4-chlorobenzoyl)oxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@@H](OC(=O)c2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H18ClNO5S/c1-9(8-24)14(19)18-7-12(6-13(18)15(20)21)23-16(22)10-2-4-11(17)5-3-10/h2-5,9,12-13,24H,6-8H2,1H3,(H,20,21)/t9?,12-,13-/m0/s1
InChIKeyPKNBSAPLUHGUQR-AXRFISIWSA-N
XLogP2.12
TPSA83.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 663944
4-(4-Chloro-benzoyloxy)-1-methanesulfonyl-pyrrolidine-2-carboxylic acid methyl ester
CID 44569060
(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 14036321
(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 14036322
(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid
CID 22811882
(2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid
CID 100969059
1-(3-Chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic acid
CID 3846029
(4R)-1-Boc-4-(4-chloro-2-fluorobenzyloxy)-L-proline
CID 156026559
2-[2-(4-Chlorophenyl)-2-oxoethyl] 1-(2-methylpropyl) 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 3943042
(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14213923
(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid
CID 22811883
(2S,4S)-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22819387

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-chlorobenzoyl)oxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(4-chlorobenzoyl)oxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 54194029) is (2S,4S)-4-(4-chlorobenzoyl)oxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(4-chlorobenzoyl)oxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(4-chlorobenzoyl)oxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is CC(CS)C(=O)N1C[C@@H](OC(=O)c2ccc(Cl)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-(4-chlorobenzoyl)oxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PKNBSAPLUHGUQR-AXRFISIWSA-N. The full InChI is InChI=1S/C16H18ClNO5S/c1-9(8-24)14(19)18-7-12(6-13(18)15(20)21)23-16(22)10-2-4-11(17)5-3-10/h2-5,9,12-13,24H,6-8H2,1H3,(H,20,21)/t9?,12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-(4-chlorobenzoyl)oxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(4-chlorobenzoyl)oxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 371.84 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-chlorobenzoyl)oxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54194029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).