1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid

C15H18ClNO4 — CID 63133874

IUPAC1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)COc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClNO4/c1-15(14(19)20)7-2-8-17(10-15)13(18)9-21-12-5-3-11(16)4-6-12/h3-6H,2,7-10H2,1H3,(H,19,20)
InChIKeyCNKUWJSSYDBDAY-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.43
Rot. Bonds4

About 1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid

1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 63133874) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID63133874
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)COc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClNO4/c1-15(14(19)20)7-2-8-17(10-15)13(18)9-21-12-5-3-11(16)4-6-12/h3-6H,2,7-10H2,1H3,(H,19,20)
InChIKeyCNKUWJSSYDBDAY-UHFFFAOYSA-N
XLogP2.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115874384
1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146320
2-(4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103726935
1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133499
1-(4-chlorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55167027
2-(4-chlorophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706729
(3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087445
2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125010185
1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133873
3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid
CID 63133590
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256117

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid (CID 63133874) is 1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)COc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is CNKUWJSSYDBDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-15(14(19)20)7-2-8-17(10-15)13(18)9-21-12-5-3-11(16)4-6-12/h3-6H,2,7-10H2,1H3,(H,19,20).
What are the key properties of 1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid?
1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 311.76 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63133874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).