(2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid

C17H21ClN2O5 — CID 56756984

IUPAC(2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
SMILESCN(CC(=O)O)C(=O)[C@H]1C[C@@](C)(C(=O)O)N(C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O5/c1-17(16(24)25)8-12(15(23)19(2)9-13(21)22)14(20(17)3)10-4-6-11(18)7-5-10/h4-7,12,14H,8-9H2,1-3H3,(H,21,22)(H,24,25)/t12-,14-,17-/m0/s1
InChIKeyKBCZHODEEAMYIE-JDFRZJQESA-N
MW368.82 g/mol
LogP1.72
Rot. Bonds5

About (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid (PubChem CID 56756984) has the molecular formula C17H21ClN2O5 and a molecular weight of 368.82 g/mol. Its IUPAC name is (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
PubChem CID56756984
Molecular FormulaC17H21ClN2O5
Molecular Weight368.82 g/mol
Exact Mass368.11
IUPAC Name(2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
SMILESCN(CC(=O)O)C(=O)[C@H]1C[C@@](C)(C(=O)O)N(C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O5/c1-17(16(24)25)8-12(15(23)19(2)9-13(21)22)14(20(17)3)10-4-6-11(18)7-5-10/h4-7,12,14H,8-9H2,1-3H3,(H,21,22)(H,24,25)/t12-,14-,17-/m0/s1
InChIKeyKBCZHODEEAMYIE-JDFRZJQESA-N
XLogP1.72
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-
CID 3042462
(2S,4S,5R)-5-(4-chlorophenyl)-2-isobutyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275423
(R)-1-(4-Chlorobenzyl)-5-oxopyrrolidine-2-carboxylic acid
CID 40582645
(2S,5R)-5-(2-chlorophenyl)-1-(4-(4-chlorophenyl)cyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 67256918
l-proline, 1-((4-chlorophenyl)methyl)-5-oxo-, ammonium salt
CID 3042466
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, compd. with N-ethylethanamine (1:1)
CID 3042470
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, compd. with N-(1-methylethyl)-2-propanamine (1:1)
CID 3042471
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, compd. with N-(1-methylethyl)benzenemethanamine (1:1)
CID 3042472
(2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-4-{[(2-hydroxyethyl)(methyl)amino]carbonyl}-1-methylpyrrolidine-2-carboxylic acid
CID 56753112
(2S*,4S*,5R*)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(4-methylpiperazin-1-yl)carbonyl]pyrrolidine-2-carboxylic acid
CID 56760051
(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 67255434
(2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 67257378

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid (CID 56756984) is (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid is CN(CC(=O)O)C(=O)[C@H]1C[C@@](C)(C(=O)O)N(C)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid?
The InChIKey is KBCZHODEEAMYIE-JDFRZJQESA-N. The full InChI is InChI=1S/C17H21ClN2O5/c1-17(16(24)25)8-12(15(23)19(2)9-13(21)22)14(20(17)3)10-4-6-11(18)7-5-10/h4-7,12,14H,8-9H2,1-3H3,(H,21,22)(H,24,25)/t12-,14-,17-/m0/s1.
What are the key properties of (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid has a molecular weight of 368.82 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56756984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).