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

C12H21N3O3 — CID 56775369

IUPAC2-[(4aR,7aS)-6-(2-methylpropyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
SMILESCC(C)CN1C[C@@H]2OCC(=O)N(CC(N)=O)[C@@H]2C1
InChIInChI=1S/C12H21N3O3/c1-8(2)3-14-4-9-10(5-14)18-7-12(17)15(9)6-11(13)16/h8-10H,3-7H2,1-2H3,(H2,13,16)/t9-,10+/m1/s1
InChIKeyZADVCLCTBRZNDW-ZJUUUORDSA-N
MW255.32 g/mol
LogP-0.96
Rot. Bonds4

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

2-[(4aR,7aS)-6-(2-methylpropyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide (PubChem CID 56775369) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-(2-methylpropyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-6-(2-methylpropyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
PubChem CID56775369
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-[(4aR,7aS)-6-(2-methylpropyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
SMILESCC(C)CN1C[C@@H]2OCC(=O)N(CC(N)=O)[C@@H]2C1
InChIInChI=1S/C12H21N3O3/c1-8(2)3-14-4-9-10(5-14)18-7-12(17)15(9)6-11(13)16/h8-10H,3-7H2,1-2H3,(H2,13,16)/t9-,10+/m1/s1
InChIKeyZADVCLCTBRZNDW-ZJUUUORDSA-N
XLogP-0.96
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

rac-tert-butyl (4aR,7aR)-3-oxo-octahydropyrrolo[3,4-b]morpholine-6-carboxylate
CID 71305976
(4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775239
(4aR,7aS)-N-ethyl-3-oxo-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775296
(4aR,7aS)-N-ethyl-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775317
2-[(4aR,7aS)-6-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
CID 97377431
2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
CID 97402800
(4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97409900
(4aR,7aR)-4-(2-methylpropyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508781
rel-(4aR,7aR)-4-(cyclopropylmethyl)hexahydropyrrolo[3,4-b][1,4]oxazin-3(2H)-one
CID 97508850
(4aR,7aR)-N,N-dimethyl-4-(2-methylpropyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 97508896
(4aR,7aR)-4-(2-methylpropyl)-3-oxo-N-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 97508897
2-[(4aR,7aS)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
CID 127021143

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6-(2-methylpropyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The IUPAC name of 2-[(4aR,7aS)-6-(2-methylpropyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide (CID 56775369) is 2-[(4aR,7aS)-6-(2-methylpropyl)-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-(2-methylpropyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The canonical SMILES for 2-[(4aR,7aS)-6-(2-methylpropyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide is CC(C)CN1C[C@@H]2OCC(=O)N(CC(N)=O)[C@@H]2C1.
What is the InChIKey of 2-[(4aR,7aS)-6-(2-methylpropyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The InChIKey is ZADVCLCTBRZNDW-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8(2)3-14-4-9-10(5-14)18-7-12(17)15(9)6-11(13)16/h8-10H,3-7H2,1-2H3,(H2,13,16)/t9-,10+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-6-(2-methylpropyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
2-[(4aR,7aS)-6-(2-methylpropyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide has a molecular weight of 255.32 g/mol, XLogP of -0.96, 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-(2-methylpropyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide is sourced from PubChem (CID 56775369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).