1-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)cyclopentane-1-carbonitrile

C16H25N3O2 — CID 131688143

IUPAC1-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)cyclopentane-1-carbonitrile
SMILESCC(C)N1CCOC2CN(C(=O)C3(C#N)CCCC3)CC21
InChIInChI=1S/C16H25N3O2/c1-12(2)19-7-8-21-14-10-18(9-13(14)19)15(20)16(11-17)5-3-4-6-16/h12-14H,3-10H2,1-2H3
InChIKeyRVJUDWHFPLDCLU-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.39
Rot. Bonds2

About 1-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)cyclopentane-1-carbonitrile

1-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)cyclopentane-1-carbonitrile (PubChem CID 131688143) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)cyclopentane-1-carbonitrile
PubChem CID131688143
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)cyclopentane-1-carbonitrile
SMILESCC(C)N1CCOC2CN(C(=O)C3(C#N)CCCC3)CC21
InChIInChI=1S/C16H25N3O2/c1-12(2)19-7-8-21-14-10-18(9-13(14)19)15(20)16(11-17)5-3-4-6-16/h12-14H,3-10H2,1-2H3
InChIKeyRVJUDWHFPLDCLU-UHFFFAOYSA-N
XLogP1.39
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)cyclopentane-1-carbonitrile?
The IUPAC name of 1-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)cyclopentane-1-carbonitrile (CID 131688143) is 1-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)cyclopentane-1-carbonitrile?
The canonical SMILES for 1-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)cyclopentane-1-carbonitrile is CC(C)N1CCOC2CN(C(=O)C3(C#N)CCCC3)CC21.
What is the InChIKey of 1-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)cyclopentane-1-carbonitrile?
The InChIKey is RVJUDWHFPLDCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12(2)19-7-8-21-14-10-18(9-13(14)19)15(20)16(11-17)5-3-4-6-16/h12-14H,3-10H2,1-2H3.
What are the key properties of 1-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)cyclopentane-1-carbonitrile?
1-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)cyclopentane-1-carbonitrile has a molecular weight of 291.39 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 131688143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).