(4aR,7aS)-6-(cyclohexylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C14H24N2O2 — CID 56775093

IUPAC(4aR,7aS)-6-(cyclohexylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(CC3CCCCC3)C[C@H]21
InChIInChI=1S/C14H24N2O2/c1-15-12-8-16(7-11-5-3-2-4-6-11)9-13(12)18-10-14(15)17/h11-13H,2-10H2,1H3/t12-,13+/m1/s1
InChIKeyBITYKJNKRNYOIR-OLZOCXBDSA-N
MW252.36 g/mol
LogP1.11
Rot. Bonds2

About (4aR,7aS)-6-(cyclohexylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-(cyclohexylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775093) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (4aR,7aS)-6-(cyclohexylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-(cyclohexylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775093
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name(4aR,7aS)-6-(cyclohexylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(CC3CCCCC3)C[C@H]21
InChIInChI=1S/C14H24N2O2/c1-15-12-8-16(7-11-5-3-2-4-6-11)9-13(12)18-10-14(15)17/h11-13H,2-10H2,1H3/t12-,13+/m1/s1
InChIKeyBITYKJNKRNYOIR-OLZOCXBDSA-N
XLogP1.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,7aS)-4-(cyclohexylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774999
(4aR,7aS)-4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775228
(4aR,7aS)-4-(cyclopropylmethyl)-6-(2-ethylbutanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775231
(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775015
2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775361
(4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775219
1,3,3a,4,5,6,7,7a-Octahydroisoindol-2-yl-(4-methylmorpholin-2-yl)methanone
CID 71924105
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone
CID 126817703
(4aR,7aS)-6-cyclohexyl-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775003
(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775107
(4aS,7aS)-4-(cyclopentylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 125252970
(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 134689167

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(cyclohexylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-(cyclohexylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775093) is (4aR,7aS)-6-(cyclohexylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-(cyclohexylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-(cyclohexylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CN1C(=O)CO[C@H]2CN(CC3CCCCC3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-6-(cyclohexylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is BITYKJNKRNYOIR-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-15-12-8-16(7-11-5-3-2-4-6-11)9-13(12)18-10-14(15)17/h11-13H,2-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-6-(cyclohexylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(cyclohexylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 252.36 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(cyclohexylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).