1-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-3-carboxylic acid

C18H25NO3 — CID 82136192

IUPAC1-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-3-carboxylic acid
SMILESCc1cc(C)c(C)c(C(=O)CN2CCCC(C(=O)O)C2)c1C
InChIInChI=1S/C18H25NO3/c1-11-8-12(2)14(4)17(13(11)3)16(20)10-19-7-5-6-15(9-19)18(21)22/h8,15H,5-7,9-10H2,1-4H3,(H,21,22)
InChIKeyBHKSXWDGDJFXQI-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.90
Rot. Bonds4

About 1-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-3-carboxylic acid

1-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-3-carboxylic acid (PubChem CID 82136192) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-3-carboxylic acid
PubChem CID82136192
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-3-carboxylic acid
SMILESCc1cc(C)c(C)c(C(=O)CN2CCCC(C(=O)O)C2)c1C
InChIInChI=1S/C18H25NO3/c1-11-8-12(2)14(4)17(13(11)3)16(20)10-19-7-5-6-15(9-19)18(21)22/h8,15H,5-7,9-10H2,1-4H3,(H,21,22)
InChIKeyBHKSXWDGDJFXQI-UHFFFAOYSA-N
XLogP2.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylic acid
CID 170458411
1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 82026146
1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 82026228
1-[2-(diethylamino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 43385879
1-[[2-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122040656
(3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904719
(3S)-1-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxylic acid
CID 39247341
1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid;hydrochloride
CID 45075015
1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 5235973
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carboxylic acid
CID 43385889
1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904700

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-3-carboxylic acid (CID 82136192) is 1-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-3-carboxylic acid is Cc1cc(C)c(C)c(C(=O)CN2CCCC(C(=O)O)C2)c1C.
What is the InChIKey of 1-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-3-carboxylic acid?
The InChIKey is BHKSXWDGDJFXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-11-8-12(2)14(4)17(13(11)3)16(20)10-19-7-5-6-15(9-19)18(21)22/h8,15H,5-7,9-10H2,1-4H3,(H,21,22).
What are the key properties of 1-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-3-carboxylic acid?
1-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-3-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 82136192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).