(3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

C13H16N4O2 — CID 134811172

IUPAC(3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCc1ccc(CN2C[C@@H]3C(C(N)=O)=NO[C@@H]3C2)nc1
InChIInChI=1S/C13H16N4O2/c1-8-2-3-9(15-4-8)5-17-6-10-11(7-17)19-16-12(10)13(14)18/h2-4,10-11H,5-7H2,1H3,(H2,14,18)/t10-,11+/m0/s1
InChIKeyUTXQKPGAULCCCY-WDEREUQCSA-N
MW260.30 g/mol
LogP0.06
Rot. Bonds3

About (3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

(3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (PubChem CID 134811172) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
PubChem CID134811172
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name(3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCc1ccc(CN2C[C@@H]3C(C(N)=O)=NO[C@@H]3C2)nc1
InChIInChI=1S/C13H16N4O2/c1-8-2-3-9(15-4-8)5-17-6-10-11(7-17)19-16-12(10)13(14)18/h2-4,10-11H,5-7H2,1H3,(H2,14,18)/t10-,11+/m0/s1
InChIKeyUTXQKPGAULCCCY-WDEREUQCSA-N
XLogP0.06
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The IUPAC name of (3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (CID 134811172) is (3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for (3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The canonical SMILES for (3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is Cc1ccc(CN2C[C@@H]3C(C(N)=O)=NO[C@@H]3C2)nc1.
What is the InChIKey of (3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The InChIKey is UTXQKPGAULCCCY-WDEREUQCSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8-2-3-9(15-4-8)5-17-6-10-11(7-17)19-16-12(10)13(14)18/h2-4,10-11H,5-7H2,1H3,(H2,14,18)/t10-,11+/m0/s1.
What are the key properties of (3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
(3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide has a molecular weight of 260.30 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 134811172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).