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

C15H25N3O3 — CID 56775361

IUPAC2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
SMILESNC(=O)CN1C(=O)CO[C@H]2CN(CC3CCCCC3)C[C@H]21
InChIInChI=1S/C15H25N3O3/c16-14(19)9-18-12-7-17(6-11-4-2-1-3-5-11)8-13(12)21-10-15(18)20/h11-13H,1-10H2,(H2,16,19)/t12-,13+/m1/s1
InChIKeyCCNRNTRCSRCNQN-OLZOCXBDSA-N
MW295.38 g/mol
LogP-0.04
Rot. Bonds4

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

2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide (PubChem CID 56775361) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
PubChem CID56775361
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
SMILESNC(=O)CN1C(=O)CO[C@H]2CN(CC3CCCCC3)C[C@H]21
InChIInChI=1S/C15H25N3O3/c16-14(19)9-18-12-7-17(6-11-4-2-1-3-5-11)8-13(12)21-10-15(18)20/h11-13H,1-10H2,(H2,16,19)/t12-,13+/m1/s1
InChIKeyCCNRNTRCSRCNQN-OLZOCXBDSA-N
XLogP-0.04
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclohexylmethanone
CID 97377566
2-[(4aR,7aS)-6-(2-methylpropyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775369
(4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775219
2-[(8aR)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-N-(cyclohexylmethyl)acetamide
CID 164640849
2-[(4aR,7aS)-6-cyclohexyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775362
N-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide
CID 125238425
(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
4-[2-[Methyl-(2-methylcyclohexyl)amino]-2-oxoethyl]morpholine-2-carboxamide
CID 49450341
(4aR,7aS)-6-cyclohexylhexahydropyrrolo[3,4-b][1,4]oxazin-3(2H)-one
CID 56774941

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The IUPAC name of 2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide (CID 56775361) is 2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide.
What is the SMILES notation for 2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The canonical SMILES for 2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide is NC(=O)CN1C(=O)CO[C@H]2CN(CC3CCCCC3)C[C@H]21.
What is the InChIKey of 2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The InChIKey is CCNRNTRCSRCNQN-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H25N3O3/c16-14(19)9-18-12-7-17(6-11-4-2-1-3-5-11)8-13(12)21-10-15(18)20/h11-13H,1-10H2,(H2,16,19)/t12-,13+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide has a molecular weight of 295.38 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide is sourced from PubChem (CID 56775361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).