1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride

C15H19Cl2NO5 — CID 167837907

IUPAC1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCCOc1c(Cl)cc(C(=O)N2CCC(C(=O)O)C2)cc1OC.Cl
InChIInChI=1S/C15H18ClNO5.ClH/c1-3-22-13-11(16)6-10(7-12(13)21-2)14(18)17-5-4-9(8-17)15(19)20;/h6-7,9H,3-5,8H2,1-2H3,(H,19,20);1H
InChIKeyQAYOGHQNSFMELZ-UHFFFAOYSA-N
MW364.23 g/mol
LogP2.72
Rot. Bonds5

About 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride

1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 167837907) has the molecular formula C15H19Cl2NO5 and a molecular weight of 364.23 g/mol. Its IUPAC name is 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID167837907
Molecular FormulaC15H19Cl2NO5
Molecular Weight364.23 g/mol
Exact Mass363.06
IUPAC Name1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCCOc1c(Cl)cc(C(=O)N2CCC(C(=O)O)C2)cc1OC.Cl
InChIInChI=1S/C15H18ClNO5.ClH/c1-3-22-13-11(16)6-10(7-12(13)21-2)14(18)17-5-4-9(8-17)15(19)20;/h6-7,9H,3-5,8H2,1-2H3,(H,19,20);1H
InChIKeyQAYOGHQNSFMELZ-UHFFFAOYSA-N
XLogP2.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120
1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63030947
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 78768166
(3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113443
(3S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113678
1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120533892
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63031265
1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119227
(3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971306
ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate
CID 30880442
4-(3-chloro-5-methoxy-4-propoxybenzoyl)morpholine-2-carboxylic acid
CID 119239798

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 167837907) is 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride is CCOc1c(Cl)cc(C(=O)N2CCC(C(=O)O)C2)cc1OC.Cl.
What is the InChIKey of 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is QAYOGHQNSFMELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO5.ClH/c1-3-22-13-11(16)6-10(7-12(13)21-2)14(18)17-5-4-9(8-17)15(19)20;/h6-7,9H,3-5,8H2,1-2H3,(H,19,20);1H.
What are the key properties of 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride?
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 364.23 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 167837907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).