(3S)-3-fluoro-4-methyl-1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid

C12H16FN3O2 — CID 158693834

IUPAC(3S)-3-fluoro-4-methyl-1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESCc1cnc(N2CCC(C)(C(=O)O)[C@H](F)C2)nc1
InChIInChI=1S/C12H16FN3O2/c1-8-5-14-11(15-6-8)16-4-3-12(2,10(17)18)9(13)7-16/h5-6,9H,3-4,7H2,1-2H3,(H,17,18)/t9-,12?/m1/s1
InChIKeyIGRMDOZNEGEKNF-PKEIRNPWSA-N
MW253.28 g/mol
LogP1.42
Rot. Bonds2

About (3S)-3-fluoro-4-methyl-1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid

(3S)-3-fluoro-4-methyl-1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid (PubChem CID 158693834) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is (3S)-3-fluoro-4-methyl-1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-fluoro-4-methyl-1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
PubChem CID158693834
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name(3S)-3-fluoro-4-methyl-1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESCc1cnc(N2CCC(C)(C(=O)O)[C@H](F)C2)nc1
InChIInChI=1S/C12H16FN3O2/c1-8-5-14-11(15-6-8)16-4-3-12(2,10(17)18)9(13)7-16/h5-6,9H,3-4,7H2,1-2H3,(H,17,18)/t9-,12?/m1/s1
InChIKeyIGRMDOZNEGEKNF-PKEIRNPWSA-N
XLogP1.42
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Pyrimidin-2-yl)piperidine-4-carboxylic acid
CID 2767267
1-(5-Bromopyrimidin-2-yl)piperidine-4-carboxylic acid
CID 2761041
1-(5-Fluoropyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid
CID 56879120
2-(Cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742471
8-(5-Fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742584
1-(Pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22721856
2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid
CID 57962475
1-(5-Fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
CID 60137806
Ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate
CID 66976947
1-(5-Bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylic acid
CID 66981272
[2-(4-Ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 89924179
Ethyl 4-fluoro-1-(5-hydroxypyrimidin-2-yl)piperidine-4-carboxylate
CID 90046862

Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoro-4-methyl-1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of (3S)-3-fluoro-4-methyl-1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid (CID 158693834) is (3S)-3-fluoro-4-methyl-1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3S)-3-fluoro-4-methyl-1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for (3S)-3-fluoro-4-methyl-1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid is Cc1cnc(N2CCC(C)(C(=O)O)[C@H](F)C2)nc1.
What is the InChIKey of (3S)-3-fluoro-4-methyl-1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid?
The InChIKey is IGRMDOZNEGEKNF-PKEIRNPWSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-8-5-14-11(15-6-8)16-4-3-12(2,10(17)18)9(13)7-16/h5-6,9H,3-4,7H2,1-2H3,(H,17,18)/t9-,12?/m1/s1.
What are the key properties of (3S)-3-fluoro-4-methyl-1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid?
(3S)-3-fluoro-4-methyl-1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-4-methyl-1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 158693834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).