1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid

C21H24ClNO3 — CID 5186869

IUPAC1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1cccc(C(c2ccc(Cl)cc2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C21H24ClNO3/c1-2-26-18-7-5-6-16(14-18)20(15-9-11-17(22)12-10-15)23-13-4-3-8-19(23)21(24)25/h5-7,9-12,14,19-20H,2-4,8,13H2,1H3,(H,24,25)
InChIKeyUKMBAFYGVLMQHI-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.77
Rot. Bonds6

About 1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5186869) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID5186869
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1cccc(C(c2ccc(Cl)cc2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C21H24ClNO3/c1-2-26-18-7-5-6-16(14-18)20(15-9-11-17(22)12-10-15)23-13-4-3-8-19(23)21(24)25/h5-7,9-12,14,19-20H,2-4,8,13H2,1H3,(H,24,25)
InChIKeyUKMBAFYGVLMQHI-UHFFFAOYSA-N
XLogP4.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4291092
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4009536
1-[(4-chlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3315403
1-[(3,5-dimethylphenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4297331
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5108088
1-[(2,5-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4291328
1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949622
1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3290695
1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 5023473
1-[(5-chloro-2-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3362219
1-[(4-fluorophenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3995411
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 5186869) is 1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid is CCOc1cccc(C(c2ccc(Cl)cc2)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is UKMBAFYGVLMQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-2-26-18-7-5-6-16(14-18)20(15-9-11-17(22)12-10-15)23-13-4-3-8-19(23)21(24)25/h5-7,9-12,14,19-20H,2-4,8,13H2,1H3,(H,24,25).
What are the key properties of 1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 373.88 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5186869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).