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

C17H30N2O2 — CID 56774996

IUPAC(4aR,7aS)-4-(cyclohexylmethyl)-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)CN1C[C@@H]2OCC(=O)N(CC3CCCCC3)[C@@H]2C1
InChIInChI=1S/C17H30N2O2/c1-13(2)8-18-10-15-16(11-18)21-12-17(20)19(15)9-14-6-4-3-5-7-14/h13-16H,3-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyMONRNNMBJVDIGO-CVEARBPZSA-N
MW294.44 g/mol
LogP2.13
Rot. Bonds4

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

(4aR,7aS)-4-(cyclohexylmethyl)-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56774996) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (4aR,7aS)-4-(cyclohexylmethyl)-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-(cyclohexylmethyl)-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56774996
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name(4aR,7aS)-4-(cyclohexylmethyl)-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)CN1C[C@@H]2OCC(=O)N(CC3CCCCC3)[C@@H]2C1
InChIInChI=1S/C17H30N2O2/c1-13(2)8-18-10-15-16(11-18)21-12-17(20)19(15)9-14-6-4-3-5-7-14/h13-16H,3-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyMONRNNMBJVDIGO-CVEARBPZSA-N
XLogP2.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.13
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
(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775127
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
(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
1-(7-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxy-2-methylpropan-1-one
CID 89475397
(4aR,7aS)-4-(cyclopropylmethyl)-6-(3-methylbutyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775007

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(cyclohexylmethyl)-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-(cyclohexylmethyl)-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56774996) is (4aR,7aS)-4-(cyclohexylmethyl)-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-(cyclohexylmethyl)-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-(cyclohexylmethyl)-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CC(C)CN1C[C@@H]2OCC(=O)N(CC3CCCCC3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4-(cyclohexylmethyl)-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is MONRNNMBJVDIGO-CVEARBPZSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-13(2)8-18-10-15-16(11-18)21-12-17(20)19(15)9-14-6-4-3-5-7-14/h13-16H,3-12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-4-(cyclohexylmethyl)-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-(cyclohexylmethyl)-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 294.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(cyclohexylmethyl)-6-(2-methylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56774996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).