(4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C13H22N2O2 — CID 56775013

IUPAC(4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1
InChIInChI=1S/C13H22N2O2/c1-9(2)14-6-11-12(7-14)17-8-13(16)15(11)5-10-3-4-10/h9-12H,3-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyCTRVIHQZLPAKIO-NEPJUHHUSA-N
MW238.33 g/mol
LogP0.72
Rot. Bonds3

About (4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775013) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775013
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name(4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1
InChIInChI=1S/C13H22N2O2/c1-9(2)14-6-11-12(7-14)17-8-13(16)15(11)5-10-3-4-10/h9-12H,3-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyCTRVIHQZLPAKIO-NEPJUHHUSA-N
XLogP0.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775231
(4aR,7aS)-4-(cyclopropylmethyl)-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775238
(4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775239
(4aR,7aR)-4-(cyclopropylmethyl)-6-(oxan-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97377358
(4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97409900
(4aR,7aR)-4-(2-methylpropyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508781
rel-(4aR,7aR)-4-(cyclopropylmethyl)hexahydropyrrolo[3,4-b][1,4]oxazin-3(2H)-one
CID 97508850
(4aR,7aR)-N,N-dimethyl-4-(2-methylpropyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 97508896
(4aR,7aR)-4-(2-methylpropyl)-6-(morpholine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508898
(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775015
(4aR,7aS)-6-cyclobutyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775092
(4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775101

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775013) is (4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CC(C)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is CTRVIHQZLPAKIO-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9(2)14-6-11-12(7-14)17-8-13(16)15(11)5-10-3-4-10/h9-12H,3-8H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 238.33 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).