1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid

C16H20ClNO5 — CID 45427120

IUPAC1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
SMILESCCOc1c(Cl)cc(C(=O)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C16H20ClNO5/c1-3-23-14-12(17)8-11(9-13(14)22-2)15(19)18-6-4-10(5-7-18)16(20)21/h8-10H,3-7H2,1-2H3,(H,20,21)
InChIKeyMMMOZSZZUOOKJP-UHFFFAOYSA-N
MW341.79 g/mol
LogP2.68
Rot. Bonds5

About 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid

1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid (PubChem CID 45427120) has the molecular formula C16H20ClNO5 and a molecular weight of 341.79 g/mol. Its IUPAC name is 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
PubChem CID45427120
Molecular FormulaC16H20ClNO5
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Name1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
SMILESCCOc1c(Cl)cc(C(=O)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C16H20ClNO5/c1-3-23-14-12(17)8-11(9-13(14)22-2)15(19)18-6-4-10(5-7-18)16(20)21/h8-10H,3-7H2,1-2H3,(H,20,21)
InChIKeyMMMOZSZZUOOKJP-UHFFFAOYSA-N
XLogP2.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 167837907
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 78768166
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63030947
(3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957621
[1-(3-chloro-5-methoxy-4-propoxybenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 60552365
(4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride
CID 119376097
[4-(1-aminoethyl)piperidin-1-yl]-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 119518016
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
N-[1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 34340171
N-[1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 33168370

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid (CID 45427120) is 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid is CCOc1c(Cl)cc(C(=O)N2CCC(C(=O)O)CC2)cc1OC.
What is the InChIKey of 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid?
The InChIKey is MMMOZSZZUOOKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO5/c1-3-23-14-12(17)8-11(9-13(14)22-2)15(19)18-6-4-10(5-7-18)16(20)21/h8-10H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid?
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid has a molecular weight of 341.79 g/mol, XLogP of 2.68, 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)piperidine-4-carboxylic acid is sourced from PubChem (CID 45427120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).