1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid

C15H20ClNO2 — CID 122120999

IUPAC1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(C)c2cccc(Cl)c2)C1
InChIInChI=1S/C15H20ClNO2/c1-10-6-13(15(18)19)9-17(8-10)11(2)12-4-3-5-14(16)7-12/h3-5,7,10-11,13H,6,8-9H2,1-2H3,(H,18,19)
InChIKeyDONOXJADPDGSFU-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.44
Rot. Bonds3

About 1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid

1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122120999) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122120999
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(C)c2cccc(Cl)c2)C1
InChIInChI=1S/C15H20ClNO2/c1-10-6-13(15(18)19)9-17(8-10)11(2)12-4-3-5-14(16)7-12/h3-5,7,10-11,13H,6,8-9H2,1-2H3,(H,18,19)
InChIKeyDONOXJADPDGSFU-UHFFFAOYSA-N
XLogP3.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65071836
1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118112
1-(1-phenylethyl)azetidine-3-carboxylic acid
CID 65071589
1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid
CID 59451855
3-[1-(3-chlorophenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103549956
cis-(1S,3R)-3-[2-(3-chlorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120675394
3-[1-(3,5-dimethylpiperidin-1-yl)ethyl]aniline
CID 61263126
1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066608
1-[2-[(3-chlorobenzoyl)amino]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117429
5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122117477
(3R)-1-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677617
1-[(2R)-2-(3-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 125134350

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid (CID 122120999) is 1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(C)c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is DONOXJADPDGSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10-6-13(15(18)19)9-17(8-10)11(2)12-4-3-5-14(16)7-12/h3-5,7,10-11,13H,6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid?
1-[1-(3-chlorophenyl)ethyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 281.78 g/mol, XLogP of 3.44, 3 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]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122120999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).