(2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid

C16H21FN2O3 — CID 97391072

IUPAC(2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CC[C@H](N(C)C)C[C@@H]2C(=O)O)cc1F
InChIInChI=1S/C16H21FN2O3/c1-10-4-5-11(8-13(10)17)15(20)19-7-6-12(18(2)3)9-14(19)16(21)22/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,21,22)/t12-,14+/m0/s1
InChIKeyRCXVGSIYAMBQOO-GXTWGEPZSA-N
MW308.35 g/mol
LogP1.75
Rot. Bonds3

About (2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid

(2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid (PubChem CID 97391072) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is (2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid
PubChem CID97391072
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name(2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CC[C@H](N(C)C)C[C@@H]2C(=O)O)cc1F
InChIInChI=1S/C16H21FN2O3/c1-10-4-5-11(8-13(10)17)15(20)19-7-6-12(18(2)3)9-14(19)16(21)22/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,21,22)/t12-,14+/m0/s1
InChIKeyRCXVGSIYAMBQOO-GXTWGEPZSA-N
XLogP1.75
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
1-(4-cyanobenzoyl)-4-(dimethylamino)piperidine-2-carboxylic acid
CID 134078784
4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 131650910
(2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 98817856
4-(dimethylamino)-1-(3-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 134072245
4-ethyl-1-(4-fluoro-3-methylbenzoyl)piperidine-2-carboxylic acid
CID 114427211
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 43594628
(2R,4R)-4-(dimethylamino)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylic acid
CID 97468816
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
1-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427265
1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114429755
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid (CID 97391072) is (2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid is Cc1ccc(C(=O)N2CC[C@H](N(C)C)C[C@@H]2C(=O)O)cc1F.
What is the InChIKey of (2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid?
The InChIKey is RCXVGSIYAMBQOO-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-10-4-5-11(8-13(10)17)15(20)19-7-6-12(18(2)3)9-14(19)16(21)22/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,21,22)/t12-,14+/m0/s1.
What are the key properties of (2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid?
(2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid has a molecular weight of 308.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 97391072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).