(3aR,6aS)-3-cyclopropyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one

C8H12N2O2 — CID 166507553

IUPAC(3aR,6aS)-3-cyclopropyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@H]2CNC[C@H]2N1C1CC1
InChIInChI=1S/C8H12N2O2/c11-8-10(5-1-2-5)6-3-9-4-7(6)12-8/h5-7,9H,1-4H2/t6-,7+/m1/s1
InChIKeyIZNRBCAAMVJBNU-RQJHMYQMSA-N
MW168.20 g/mol
LogP-0.06
Rot. Bonds1

About (3aR,6aS)-3-cyclopropyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aS)-3-cyclopropyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 166507553) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (3aR,6aS)-3-cyclopropyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3-cyclopropyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID166507553
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(3aR,6aS)-3-cyclopropyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@H]2CNC[C@H]2N1C1CC1
InChIInChI=1S/C8H12N2O2/c11-8-10(5-1-2-5)6-3-9-4-7(6)12-8/h5-7,9H,1-4H2/t6-,7+/m1/s1
InChIKeyIZNRBCAAMVJBNU-RQJHMYQMSA-N
XLogP-0.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-cyclopropyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-3-cyclopropyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one (CID 166507553) is (3aR,6aS)-3-cyclopropyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-3-cyclopropyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-3-cyclopropyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one is O=C1O[C@H]2CNC[C@H]2N1C1CC1.
What is the InChIKey of (3aR,6aS)-3-cyclopropyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is IZNRBCAAMVJBNU-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H12N2O2/c11-8-10(5-1-2-5)6-3-9-4-7(6)12-8/h5-7,9H,1-4H2/t6-,7+/m1/s1.
What are the key properties of (3aR,6aS)-3-cyclopropyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-3-cyclopropyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 168.20 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-cyclopropyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 166507553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).