1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid

C16H20ClNO3 — CID 114426986

IUPAC1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)Cc2cccc(Cl)c2)C(C(=O)O)C1
InChIInChI=1S/C16H20ClNO3/c1-2-11-6-7-18(14(9-11)16(20)21)15(19)10-12-4-3-5-13(17)8-12/h3-5,8,11,14H,2,6-7,9-10H2,1H3,(H,20,21)
InChIKeyDLKGNGOTKDZXOW-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.98
Rot. Bonds4

About 1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid

1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid (PubChem CID 114426986) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid
PubChem CID114426986
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)Cc2cccc(Cl)c2)C(C(=O)O)C1
InChIInChI=1S/C16H20ClNO3/c1-2-11-6-7-18(14(9-11)16(20)21)15(19)10-12-4-3-5-13(17)8-12/h3-5,8,11,14H,2,6-7,9-10H2,1H3,(H,20,21)
InChIKeyDLKGNGOTKDZXOW-UHFFFAOYSA-N
XLogP2.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 114427184
4-ethyl-1-[2-(3-hydroxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 114426970
(2R,4R)-1-[2-(3-chlorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000883
4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 114421768
(4R)-3-[2-(3-chlorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 55083785
1-(2,3-dichlorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427256
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
2-(3-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 80552385
1-butanoyl-4-ethylpiperidine-2-carboxylic acid
CID 114426953
4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid
CID 114427207
1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114851059
2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]acetic acid
CID 62505452

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid (CID 114426986) is 1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid is CCC1CCN(C(=O)Cc2cccc(Cl)c2)C(C(=O)O)C1.
What is the InChIKey of 1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid?
The InChIKey is DLKGNGOTKDZXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-2-11-6-7-18(14(9-11)16(20)21)15(19)10-12-4-3-5-13(17)8-12/h3-5,8,11,14H,2,6-7,9-10H2,1H3,(H,20,21).
What are the key properties of 1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid?
1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid has a molecular weight of 309.79 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114426986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).