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

C17H25N3O2 — CID 131688117

IUPAC1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile
SMILESN#CC1(C(=O)N2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)CCCC1
InChIInChI=1S/C17H25N3O2/c18-12-17(5-1-2-6-17)16(21)20-10-14-15(11-20)22-8-7-19(14)9-13-3-4-13/h13-15H,1-11H2/t14-,15+/m1/s1
InChIKeyNVPJUKRJMDCNIS-CABCVRRESA-N
MW303.41 g/mol
LogP1.39
Rot. Bonds3

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

1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile (PubChem CID 131688117) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile
PubChem CID131688117
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile
SMILESN#CC1(C(=O)N2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)CCCC1
InChIInChI=1S/C17H25N3O2/c18-12-17(5-1-2-6-17)16(21)20-10-14-15(11-20)22-8-7-19(14)9-13-3-4-13/h13-15H,1-11H2/t14-,15+/m1/s1
InChIKeyNVPJUKRJMDCNIS-CABCVRRESA-N
XLogP1.39
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile (CID 131688117) is 1-[(4aR,7aS)-4-(cyclopropylmethyl)-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-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile is N#CC1(C(=O)N2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)CCCC1.
What is the InChIKey of 1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
The InChIKey is NVPJUKRJMDCNIS-CABCVRRESA-N. The full InChI is InChI=1S/C17H25N3O2/c18-12-17(5-1-2-6-17)16(21)20-10-14-15(11-20)22-8-7-19(14)9-13-3-4-13/h13-15H,1-11H2/t14-,15+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile has a molecular weight of 303.41 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 131688117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).