(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid

C13H13Cl2NO4 — CID 61136443

IUPAC(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1c(Cl)cc(C(=O)N2CCC[C@H]2C(=O)O)cc1Cl
InChIInChI=1S/C13H13Cl2NO4/c1-20-11-8(14)5-7(6-9(11)15)12(17)16-4-2-3-10(16)13(18)19/h5-6,10H,2-4H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyOPOYGQPWJKZGPT-JTQLQIEISA-N
MW318.16 g/mol
LogP2.69
Rot. Bonds3

About (2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 61136443) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is (2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID61136443
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1c(Cl)cc(C(=O)N2CCC[C@H]2C(=O)O)cc1Cl
InChIInChI=1S/C13H13Cl2NO4/c1-20-11-8(14)5-7(6-9(11)15)12(17)16-4-2-3-10(16)13(18)19/h5-6,10H,2-4H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyOPOYGQPWJKZGPT-JTQLQIEISA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410150
(2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 125148834
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
(3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030156
(3,5-dichloro-4-methoxyphenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 43048100
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
(2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid
CID 82833307
(4R)-3-(3,5-dichloro-4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144844
(2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 114036548
[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
CID 124685615
(2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 78922032
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 134045871

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid (CID 61136443) is (2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid is COc1c(Cl)cc(C(=O)N2CCC[C@H]2C(=O)O)cc1Cl.
What is the InChIKey of (2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OPOYGQPWJKZGPT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c1-20-11-8(14)5-7(6-9(11)15)12(17)16-4-2-3-10(16)13(18)19/h5-6,10H,2-4H2,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 318.16 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61136443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).