2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide

C13H21N3O3 — CID 97402800

IUPAC2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCO[C@H]2CN(C(=O)C3CC3)C[C@H]21
InChIInChI=1S/C13H21N3O3/c1-14-12(17)8-15-4-5-19-11-7-16(6-10(11)15)13(18)9-2-3-9/h9-11H,2-8H2,1H3,(H,14,17)/t10-,11+/m1/s1
InChIKeyKVVWWWHVSDIBLY-MNOVXSKESA-N
MW267.33 g/mol
LogP-0.95
Rot. Bonds3

About 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide

2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide (PubChem CID 97402800) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
PubChem CID97402800
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCO[C@H]2CN(C(=O)C3CC3)C[C@H]21
InChIInChI=1S/C13H21N3O3/c1-14-12(17)8-15-4-5-19-11-7-16(6-10(11)15)13(18)9-2-3-9/h9-11H,2-8H2,1H3,(H,14,17)/t10-,11+/m1/s1
InChIKeyKVVWWWHVSDIBLY-MNOVXSKESA-N
XLogP-0.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775239
2-[(4aR,7aS)-6-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
CID 97377431
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclobutylmethanone
CID 97377557
(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
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
1-(Octahydropyrrolo(3,4-b)morpholin-4-yl)ethan-1-one hydrochloride
CID 126787151
(4aR,7aS)-6-(cyclopropanecarbonyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775308
2-[(4aR,7aS)-6-(2-methylpropyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775369
(2R,3S)-N-(cyclopropylmethyl)-N,2-dimethylmorpholine-3-carboxamide
CID 120926207
2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 127022560
1-{Octahydropyrrolo[3,4-b]morpholin-4-yl}ethan-1-one
CID 126787152

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide (CID 97402800) is 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide is CNC(=O)CN1CCO[C@H]2CN(C(=O)C3CC3)C[C@H]21.
What is the InChIKey of 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
The InChIKey is KVVWWWHVSDIBLY-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21N3O3/c1-14-12(17)8-15-4-5-19-11-7-16(6-10(11)15)13(18)9-2-3-9/h9-11H,2-8H2,1H3,(H,14,17)/t10-,11+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide has a molecular weight of 267.33 g/mol, XLogP of -0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide is sourced from PubChem (CID 97402800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).