(3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid

C15H18FNO3 — CID 154842624

IUPAC(3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid
SMILESCc1c(F)cccc1C(=O)N1CC[C@H](C(=O)O)[C@H](C)C1
InChIInChI=1S/C15H18FNO3/c1-9-8-17(7-6-11(9)15(19)20)14(18)12-4-3-5-13(16)10(12)2/h3-5,9,11H,6-8H2,1-2H3,(H,19,20)/t9-,11+/m1/s1
InChIKeyYCXHBVMEOLPLBK-KOLCDFICSA-N
MW279.31 g/mol
LogP2.32
Rot. Bonds2

About (3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid

(3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid (PubChem CID 154842624) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid
PubChem CID154842624
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid
SMILESCc1c(F)cccc1C(=O)N1CC[C@H](C(=O)O)[C@H](C)C1
InChIInChI=1S/C15H18FNO3/c1-9-8-17(7-6-11(9)15(19)20)14(18)12-4-3-5-13(16)10(12)2/h3-5,9,11H,6-8H2,1-2H3,(H,19,20)/t9-,11+/m1/s1
InChIKeyYCXHBVMEOLPLBK-KOLCDFICSA-N
XLogP2.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(3-fluoro-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 122107144
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228026
(2-chloro-3-fluorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680247
1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779
(2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102958136
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
(3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135103416
(2,3-dimethylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78783803
(2-amino-3-methylphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114677500
(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129393963
(3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 106544432
(3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163308747

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid (CID 154842624) is (3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid is Cc1c(F)cccc1C(=O)N1CC[C@H](C(=O)O)[C@H](C)C1.
What is the InChIKey of (3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid?
The InChIKey is YCXHBVMEOLPLBK-KOLCDFICSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-9-8-17(7-6-11(9)15(19)20)14(18)12-4-3-5-13(16)10(12)2/h3-5,9,11H,6-8H2,1-2H3,(H,19,20)/t9-,11+/m1/s1.
What are the key properties of (3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid?
(3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid has a molecular weight of 279.31 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 154842624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).