1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid

C16H22ClNO3 — CID 4015616

IUPAC1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1c(C)cc(Cl)cc1CN1CCC(C(=O)O)CC1
InChIInChI=1S/C16H22ClNO3/c1-3-21-15-11(2)8-14(17)9-13(15)10-18-6-4-12(5-7-18)16(19)20/h8-9,12H,3-7,10H2,1-2H3,(H,19,20)
InChIKeyFIIRQRRSODGTHQ-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.34
Rot. Bonds5

About 1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid

1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4015616) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4015616
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1c(C)cc(Cl)cc1CN1CCC(C(=O)O)CC1
InChIInChI=1S/C16H22ClNO3/c1-3-21-15-11(2)8-14(17)9-13(15)10-18-6-4-12(5-7-18)16(19)20/h8-9,12H,3-7,10H2,1-2H3,(H,19,20)
InChIKeyFIIRQRRSODGTHQ-UHFFFAOYSA-N
XLogP3.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4675530
1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035800
1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid
CID 122035621
1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 122035789
1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4001702
1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 75438342
1-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine
CID 3437314
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
1-(5-chloro-2-ethoxy-3-methylphenyl)ethanone
CID 83885927
1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903837

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid (CID 4015616) is 1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid is CCOc1c(C)cc(Cl)cc1CN1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is FIIRQRRSODGTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-3-21-15-11(2)8-14(17)9-13(15)10-18-6-4-12(5-7-18)16(19)20/h8-9,12H,3-7,10H2,1-2H3,(H,19,20).
What are the key properties of 1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid?
1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 311.81 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4015616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).