(3S,4S)-1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid

C12H15FN4O3 — CID 162376291

IUPAC(3S,4S)-1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid
SMILESCc1cnc(N2CC[C@@H](C(=O)O)[C@H](F)C2)nc1C(N)=O
InChIInChI=1S/C12H15FN4O3/c1-6-4-15-12(16-9(6)10(14)18)17-3-2-7(11(19)20)8(13)5-17/h4,7-8H,2-3,5H2,1H3,(H2,14,18)(H,19,20)/t7-,8-/m1/s1
InChIKeyOCRGTSMABBNYDK-HTQZYQBOSA-N
MW282.28 g/mol
LogP0.13
Rot. Bonds3

About (3S,4S)-1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid

(3S,4S)-1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid (PubChem CID 162376291) has the molecular formula C12H15FN4O3 and a molecular weight of 282.28 g/mol. Its IUPAC name is (3S,4S)-1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid
PubChem CID162376291
Molecular FormulaC12H15FN4O3
Molecular Weight282.28 g/mol
Exact Mass282.11
IUPAC Name(3S,4S)-1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid
SMILESCc1cnc(N2CC[C@@H](C(=O)O)[C@H](F)C2)nc1C(N)=O
InChIInChI=1S/C12H15FN4O3/c1-6-4-15-12(16-9(6)10(14)18)17-3-2-7(11(19)20)8(13)5-17/h4,7-8H,2-3,5H2,1H3,(H2,14,18)(H,19,20)/t7-,8-/m1/s1
InChIKeyOCRGTSMABBNYDK-HTQZYQBOSA-N
XLogP0.13
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylic acid
CID 162376264
1-(4-Carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid
CID 162376350
Methyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate
CID 162376575
1-(6-Carbamoyl-5-fluoropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 162376581
1-(4-Carbamoyl-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
CID 162376585
1-(4-Carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid
CID 162376615
Methyl 1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate
CID 168839036
5-Fluoro-2-(4-fluoropiperidin-1-yl)pyrimidine-4-carboxamide
CID 169090066
5-Fluoro-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 169090085
2-(3-Fluoropiperidin-1-yl)-5-methylpyrimidine-4-carboxamide
CID 169090113
1-(6-Carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 169724648
1-(4-Carbamoylpyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid
CID 175447843

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid (CID 162376291) is (3S,4S)-1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid is Cc1cnc(N2CC[C@@H](C(=O)O)[C@H](F)C2)nc1C(N)=O.
What is the InChIKey of (3S,4S)-1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid?
The InChIKey is OCRGTSMABBNYDK-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H15FN4O3/c1-6-4-15-12(16-9(6)10(14)18)17-3-2-7(11(19)20)8(13)5-17/h4,7-8H,2-3,5H2,1H3,(H2,14,18)(H,19,20)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid?
(3S,4S)-1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid has a molecular weight of 282.28 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid is sourced from PubChem (CID 162376291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).