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

C16H22ClNO2 — CID 65066590

IUPAC1-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(C)c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H22ClNO2/c1-3-16(15(19)20)7-9-18(10-8-16)12(2)13-5-4-6-14(17)11-13/h4-6,11-12H,3,7-10H2,1-2H3,(H,19,20)
InChIKeyYTQJLEKWKSCKDW-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.98
Rot. Bonds4

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

1-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 65066590) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID65066590
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(C)c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H22ClNO2/c1-3-16(15(19)20)7-9-18(10-8-16)12(2)13-5-4-6-14(17)11-13/h4-6,11-12H,3,7-10H2,1-2H3,(H,19,20)
InChIKeyYTQJLEKWKSCKDW-UHFFFAOYSA-N
XLogP3.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid
CID 65066796
1-[1-(3-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 65064418
1-(3-chlorobenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 63124878
1-[1-(3,4-dichlorophenyl)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068465
1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65071836
1-[2-(3-chlorophenoxy)ethyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126737
3-ethyl-1-[1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064332
1-[(3-chlorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63145655
1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid
CID 115529624
4-propyl-1-(1-pyridin-3-ylethyl)piperidine-4-carboxylic acid
CID 65065016
N-butyl-1-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 95158904
3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65063989

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid (CID 65066590) is 1-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C(C)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is YTQJLEKWKSCKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-3-16(15(19)20)7-9-18(10-8-16)12(2)13-5-4-6-14(17)11-13/h4-6,11-12H,3,7-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid?
1-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 295.81 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 65066590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).