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

C13H23N3O2 — CID 97377431

IUPAC2-[(4aR,7aS)-6-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCO[C@H]2CN(CC3CC3)C[C@H]21
InChIInChI=1S/C13H23N3O2/c1-14-13(17)9-16-4-5-18-12-8-15(7-11(12)16)6-10-2-3-10/h10-12H,2-9H2,1H3,(H,14,17)/t11-,12+/m1/s1
InChIKeyWZLWWZXMTNXBCL-NEPJUHHUSA-N
MW253.35 g/mol
LogP-0.47
Rot. Bonds4

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

2-[(4aR,7aS)-6-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide (PubChem CID 97377431) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-6-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
PubChem CID97377431
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-[(4aR,7aS)-6-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCO[C@H]2CN(CC3CC3)C[C@H]21
InChIInChI=1S/C13H23N3O2/c1-14-13(17)9-16-4-5-18-12-8-15(7-11(12)16)6-10-2-3-10/h10-12H,2-9H2,1H3,(H,14,17)/t11-,12+/m1/s1
InChIKeyWZLWWZXMTNXBCL-NEPJUHHUSA-N
XLogP-0.47
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6-(cyclopropylmethyl)-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-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide (CID 97377431) is 2-[(4aR,7aS)-6-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide is CNC(=O)CN1CCO[C@H]2CN(CC3CC3)C[C@H]21.
What is the InChIKey of 2-[(4aR,7aS)-6-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
The InChIKey is WZLWWZXMTNXBCL-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-14-13(17)9-16-4-5-18-12-8-15(7-11(12)16)6-10-2-3-10/h10-12H,2-9H2,1H3,(H,14,17)/t11-,12+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-6-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
2-[(4aR,7aS)-6-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide has a molecular weight of 253.35 g/mol, XLogP of -0.47, 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-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide is sourced from PubChem (CID 97377431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).