1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid

C15H20ClNO3 — CID 114322212

IUPAC1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2c(O)cccc2Cl)CC1
InChIInChI=1S/C15H20ClNO3/c1-2-15(14(19)20)6-8-17(9-7-15)10-11-12(16)4-3-5-13(11)18/h3-5,18H,2,6-10H2,1H3,(H,19,20)
InChIKeyBVFVBMGWHHYVCC-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.12
Rot. Bonds4

About 1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid

1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 114322212) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID114322212
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2c(O)cccc2Cl)CC1
InChIInChI=1S/C15H20ClNO3/c1-2-15(14(19)20)6-8-17(9-7-15)10-11-12(16)4-3-5-13(11)18/h3-5,18H,2,6-10H2,1H3,(H,19,20)
InChIKeyBVFVBMGWHHYVCC-UHFFFAOYSA-N
XLogP3.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 113277181
3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321493
3-ethyl-1-[(2-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65063893
1-[(2-chloro-6-fluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124421
1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 114866947
1-[(4-carbamoylphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126776
1-(2-chlorophenyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
CID 63125671
1-[(4-hydroxyphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 65065108
1-[(2-carbamoylphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126554
1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid
CID 115529624
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-4-carboxylic acid
CID 104835169
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126646

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid (CID 114322212) is 1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(Cc2c(O)cccc2Cl)CC1.
What is the InChIKey of 1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is BVFVBMGWHHYVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-2-15(14(19)20)6-8-17(9-7-15)10-11-12(16)4-3-5-13(11)18/h3-5,18H,2,6-10H2,1H3,(H,19,20).
What are the key properties of 1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid?
1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 297.78 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 114322212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).