(2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid

C13H16N4O3 — CID 172732798

IUPAC(2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid
SMILESO=C(Nc1cncnc1)[C@H]1CC12CCN(C(=O)O)CC2
InChIInChI=1S/C13H16N4O3/c18-11(16-9-6-14-8-15-7-9)10-5-13(10)1-3-17(4-2-13)12(19)20/h6-8,10H,1-5H2,(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyIAFOVPVRQZLDNN-SNVBAGLBSA-N
MW276.30 g/mol
LogP1.20
Rot. Bonds2

About (2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid

(2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid (PubChem CID 172732798) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid
PubChem CID172732798
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid
SMILESO=C(Nc1cncnc1)[C@H]1CC12CCN(C(=O)O)CC2
InChIInChI=1S/C13H16N4O3/c18-11(16-9-6-14-8-15-7-9)10-5-13(10)1-3-17(4-2-13)12(19)20/h6-8,10H,1-5H2,(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyIAFOVPVRQZLDNN-SNVBAGLBSA-N
XLogP1.20
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-thiazol-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid
CID 174166972
(2R,3S)-5-N,5-N-dimethyl-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97396660
(2R)-6-[(E)-2-methylbut-2-enoyl]-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 26329891
(2R,3S)-5-(2-cyclopropylacetyl)-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492595
(2S,3S)-5-N-benzyl-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492569
(2S,3R)-5-N-benzyl-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492570
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 164772580
5-N-(4-fluorophenyl)-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 131646111
(2S,3S)-5-N-(4-fluorophenyl)-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492534
(2S,3R)-5-(4-chlorobenzoyl)-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492548
(2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42431804
1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 107589533

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid?
The IUPAC name of (2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid (CID 172732798) is (2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid.
What is the SMILES notation for (2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid?
The canonical SMILES for (2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid is O=C(Nc1cncnc1)[C@H]1CC12CCN(C(=O)O)CC2.
What is the InChIKey of (2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid?
The InChIKey is IAFOVPVRQZLDNN-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N4O3/c18-11(16-9-6-14-8-15-7-9)10-5-13(10)1-3-17(4-2-13)12(19)20/h6-8,10H,1-5H2,(H,16,18)(H,19,20)/t10-/m1/s1.
What are the key properties of (2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid?
(2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid is sourced from PubChem (CID 172732798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).