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

C16H26N2O2 — CID 56775003

IUPAC(4aR,7aS)-6-cyclohexyl-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C3CCCCC3)C[C@H]2N1CC1CC1
InChIInChI=1S/C16H26N2O2/c19-16-11-20-15-10-17(13-4-2-1-3-5-13)9-14(15)18(16)8-12-6-7-12/h12-15H,1-11H2/t14-,15+/m1/s1
InChIKeyUFEGOWVTFHPYQD-CABCVRRESA-N
MW278.40 g/mol
LogP1.64
Rot. Bonds3

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

(4aR,7aS)-6-cyclohexyl-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775003) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (4aR,7aS)-6-cyclohexyl-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-cyclohexyl-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775003
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name(4aR,7aS)-6-cyclohexyl-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C3CCCCC3)C[C@H]2N1CC1CC1
InChIInChI=1S/C16H26N2O2/c19-16-11-20-15-10-17(13-4-2-1-3-5-13)9-14(15)18(16)8-12-6-7-12/h12-15H,1-11H2/t14-,15+/m1/s1
InChIKeyUFEGOWVTFHPYQD-CABCVRRESA-N
XLogP1.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-cyclohexyl-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-cyclohexyl-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775003) is (4aR,7aS)-6-cyclohexyl-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-cyclohexyl-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-cyclohexyl-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(C3CCCCC3)C[C@H]2N1CC1CC1.
What is the InChIKey of (4aR,7aS)-6-cyclohexyl-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is UFEGOWVTFHPYQD-CABCVRRESA-N. The full InChI is InChI=1S/C16H26N2O2/c19-16-11-20-15-10-17(13-4-2-1-3-5-13)9-14(15)18(16)8-12-6-7-12/h12-15H,1-11H2/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-6-cyclohexyl-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-cyclohexyl-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 278.40 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-cyclohexyl-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).