(3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

C18H21ClN2O6 — CID 120980126

IUPAC(3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C18H21ClN2O6/c1-26-14-5-10(4-13(19)16(14)27-8-15(20)22)17(23)21-6-11(9-2-3-9)12(7-21)18(24)25/h4-5,9,11-12H,2-3,6-8H2,1H3,(H2,20,22)(H,24,25)/t11-,12+/m1/s1
InChIKeyZTVCBWPEFGEQCU-NEPJUHHUSA-N
MW396.83 g/mol
LogP1.40
Rot. Bonds7

About (3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120980126) has the molecular formula C18H21ClN2O6 and a molecular weight of 396.83 g/mol. Its IUPAC name is (3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120980126
Molecular FormulaC18H21ClN2O6
Molecular Weight396.83 g/mol
Exact Mass396.11
IUPAC Name(3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C18H21ClN2O6/c1-26-14-5-10(4-13(19)16(14)27-8-15(20)22)17(23)21-6-11(9-2-3-9)12(7-21)18(24)25/h4-5,9,11-12H,2-3,6-8H2,1H3,(H2,20,22)(H,24,25)/t11-,12+/m1/s1
InChIKeyZTVCBWPEFGEQCU-NEPJUHHUSA-N
XLogP1.40
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-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

(3R,4R)-1-(3-chloro-5-methoxy-4-propoxybenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979083
(3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978433
2-[4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]morpholin-2-yl]acetic acid
CID 119247780
2-[2-chloro-4-(4,4-dimethylazepane-1-carbonyl)-6-methoxyphenoxy]acetamide
CID 119138060
1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-N-methylpiperidine-3-carboxamide
CID 119128285
2-[2-chloro-6-methoxy-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenoxy]acetamide
CID 55494400
1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256331
2-[2,6-dimethoxy-4-(3-methylpiperidine-1-carbonyl)phenoxy]acetamide
CID 51265105
(3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 120978222
1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-N-phenylpiperidine-3-carboxamide
CID 24637988
2-[2-chloro-6-methoxy-4-(4-propoxyazepane-1-carbonyl)phenoxy]acetamide
CID 119125753
2-[2-chloro-6-methoxy-4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide;hydrochloride
CID 119651087

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120980126) is (3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is COc1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc(Cl)c1OCC(N)=O.
What is the InChIKey of (3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is ZTVCBWPEFGEQCU-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H21ClN2O6/c1-26-14-5-10(4-13(19)16(14)27-8-15(20)22)17(23)21-6-11(9-2-3-9)12(7-21)18(24)25/h4-5,9,11-12H,2-3,6-8H2,1H3,(H2,20,22)(H,24,25)/t11-,12+/m1/s1.
What are the key properties of (3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 396.83 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120980126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).