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

C16H22ClNO3 — CID 4675530

IUPAC1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1c(C)cc(Cl)cc1CN1CCCCC1C(=O)O
InChIInChI=1S/C16H22ClNO3/c1-3-21-15-11(2)8-13(17)9-12(15)10-18-7-5-4-6-14(18)16(19)20/h8-9,14H,3-7,10H2,1-2H3,(H,19,20)
InChIKeyVSDOHMYXNKEYGB-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.49
Rot. Bonds5

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

1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4675530) 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-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4675530
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1c(C)cc(Cl)cc1CN1CCCCC1C(=O)O
InChIInChI=1S/C16H22ClNO3/c1-3-21-15-11(2)8-13(17)9-12(15)10-18-7-5-4-6-14(18)16(19)20/h8-9,14H,3-7,10H2,1-2H3,(H,19,20)
InChIKeyVSDOHMYXNKEYGB-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4015616
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
ethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate
CID 2845776
1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 4314119
1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
CID 106865263
1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
CID 65069954
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040420
1-[(2-fluoro-5-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 114055337
1-[(4-methoxy-3,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3265139
1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036514
(2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 170294062
(2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid
CID 99937830

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid (CID 4675530) is 1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid is CCOc1c(C)cc(Cl)cc1CN1CCCCC1C(=O)O.
What is the InChIKey of 1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is VSDOHMYXNKEYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-3-21-15-11(2)8-13(17)9-12(15)10-18-7-5-4-6-14(18)16(19)20/h8-9,14H,3-7,10H2,1-2H3,(H,19,20).
What are the key properties of 1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 311.81 g/mol, XLogP of 3.49, 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-2-carboxylic acid is sourced from PubChem (CID 4675530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).