2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid

C16H21NO3 — CID 115923844

IUPAC2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid
SMILESCC1(C)CCCN(C(=O)Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C16H21NO3/c1-16(2)8-5-9-17(11-16)14(18)10-12-6-3-4-7-13(12)15(19)20/h3-4,6-7H,5,8-11H2,1-2H3,(H,19,20)
InChIKeyMTGJITWDQVPQEN-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.58
Rot. Bonds3

About 2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid

2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid (PubChem CID 115923844) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid
PubChem CID115923844
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid
SMILESCC1(C)CCCN(C(=O)Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C16H21NO3/c1-16(2)8-5-9-17(11-16)14(18)10-12-6-3-4-7-13(12)15(19)20/h3-4,6-7H,5,8-11H2,1-2H3,(H,19,20)
InChIKeyMTGJITWDQVPQEN-UHFFFAOYSA-N
XLogP2.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid
CID 66545464
2-anilino-1-(3,3-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 119734687
2-(4-aminophenyl)-1-(3,3-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 119734675
2-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 103932666
3-ethyl-1-[2-(2-hydroxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 80722620
2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid
CID 164637503
1-[2-(2-chlorophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134129
3-hydroxy-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 146130229
(2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104984439
[2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone
CID 65280889
2-(2,3-difluorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115874892
2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 114678070

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid (CID 115923844) is 2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid is CC1(C)CCCN(C(=O)Cc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid?
The InChIKey is MTGJITWDQVPQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2)8-5-9-17(11-16)14(18)10-12-6-3-4-7-13(12)15(19)20/h3-4,6-7H,5,8-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid?
2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 115923844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).