(3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid

C15H18ClNO5 — CID 122112181

IUPAC(3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCCOc1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc(Cl)c1O
InChIInChI=1S/C15H18ClNO5/c1-3-22-12-5-9(4-11(16)13(12)18)14(19)17-6-8(2)10(7-17)15(20)21/h4-5,8,10,18H,3,6-7H2,1-2H3,(H,20,21)/t8-,10-/m1/s1
InChIKeyLOQCSIUCJHNVGW-PSASIEDQSA-N
MW327.76 g/mol
LogP2.24
Rot. Bonds4

About (3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122112181) has the molecular formula C15H18ClNO5 and a molecular weight of 327.76 g/mol. Its IUPAC name is (3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122112181
Molecular FormulaC15H18ClNO5
Molecular Weight327.76 g/mol
Exact Mass327.09
IUPAC Name(3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCCOc1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc(Cl)c1O
InChIInChI=1S/C15H18ClNO5/c1-3-22-12-5-9(4-11(16)13(12)18)14(19)17-6-8(2)10(7-17)15(20)21/h4-5,8,10,18H,3,6-7H2,1-2H3,(H,20,21)/t8-,10-/m1/s1
InChIKeyLOQCSIUCJHNVGW-PSASIEDQSA-N
XLogP2.24
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952644
1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 82832872
1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 81322982
(3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 120978222
1-(4-chloro-1-ethylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721380
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612
(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 137059437
methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 83953268
(3R,4R)-1-(3-chloro-5-methoxy-4-propoxybenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979083
(3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085428
1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63722081
(3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952218

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid (CID 122112181) is (3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid is CCOc1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc(Cl)c1O.
What is the InChIKey of (3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LOQCSIUCJHNVGW-PSASIEDQSA-N. The full InChI is InChI=1S/C15H18ClNO5/c1-3-22-12-5-9(4-11(16)13(12)18)14(19)17-6-8(2)10(7-17)15(20)21/h4-5,8,10,18H,3,6-7H2,1-2H3,(H,20,21)/t8-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 327.76 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).