1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid

C14H17NO3 — CID 91812158

IUPAC1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid
SMILESCc1ccccc1CN1C(=O)CCCC1C(=O)O
InChIInChI=1S/C14H17NO3/c1-10-5-2-3-6-11(10)9-15-12(14(17)18)7-4-8-13(15)16/h2-3,5-6,12H,4,7-9H2,1H3,(H,17,18)
InChIKeyKZFHDZFFZFUXHA-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.96
Rot. Bonds3

About 1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid

1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid (PubChem CID 91812158) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid
PubChem CID91812158
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid
SMILESCc1ccccc1CN1C(=O)CCCC1C(=O)O
InChIInChI=1S/C14H17NO3/c1-10-5-2-3-6-11(10)9-15-12(14(17)18)7-4-8-13(15)16/h2-3,5-6,12H,4,7-9H2,1H3,(H,17,18)
InChIKeyKZFHDZFFZFUXHA-UHFFFAOYSA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 10823634
(2R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 11579813
1-(furan-2-ylmethyl)-6-oxopiperidine-2-carboxylic acid
CID 117003684
1-[(4-carbamoyl-2-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 114484309
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
(6S)-1-benzyl-6-propanoylpiperidin-2-one
CID 134835246
1-[(3-chlorophenyl)methyl]-6-oxopiperidine-2-carboxylic acid
CID 91812161
(2R)-5-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 66645103
1-[(2-methylphenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837741
N-[(2-methylphenyl)methyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 56730994
N-benzhydryl-2-[1-[(2-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetamide
CID 166541804

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid (CID 91812158) is 1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid is Cc1ccccc1CN1C(=O)CCCC1C(=O)O.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid?
The InChIKey is KZFHDZFFZFUXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-5-2-3-6-11(10)9-15-12(14(17)18)7-4-8-13(15)16/h2-3,5-6,12H,4,7-9H2,1H3,(H,17,18).
What are the key properties of 1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid?
1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid is sourced from PubChem (CID 91812158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).