(2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid

C15H18FNO4 — CID 122116483

IUPAC(2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid
SMILESCOc1cccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1F
InChIInChI=1S/C15H18FNO4/c1-9-10(15(19)20)6-4-8-17(9)14(18)11-5-3-7-12(21-2)13(11)16/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,19,20)/t9-,10-/m0/s1
InChIKeyKRCKZIOVQBPVRG-UWVGGRQHSA-N
MW295.31 g/mol
LogP2.16
Rot. Bonds3

About (2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116483) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is (2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid
PubChem CID122116483
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name(2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid
SMILESCOc1cccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1F
InChIInChI=1S/C15H18FNO4/c1-9-10(15(19)20)6-4-8-17(9)14(18)11-5-3-7-12(21-2)13(11)16/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,19,20)/t9-,10-/m0/s1
InChIKeyKRCKZIOVQBPVRG-UWVGGRQHSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-1-(2-hydroxybenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116461
(2R,3R)-1-(2-bromo-5-fluorobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115089
(2R,3R)-1-(2,3-dihydro-1H-indene-4-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122114525
1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24699096
1-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 104792772
(2S)-1-(2,6-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 42256587
(2R,3R)-2-methyl-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 122114653
1-(2-hydroxy-3-methoxybenzoyl)piperidine-2-carboxylic acid
CID 24689574
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 50747061
cyclobutyl-(2-fluoro-3-methoxyphenyl)methanone
CID 82807656
(2,6-dimethoxyphenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 142809150
(2-methoxyphenyl)-[(2R)-2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 59949488

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid (CID 122116483) is (2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid is COc1cccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1F.
What is the InChIKey of (2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid?
The InChIKey is KRCKZIOVQBPVRG-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-9-10(15(19)20)6-4-8-17(9)14(18)11-5-3-7-12(21-2)13(11)16/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).