(4aR,7aS)-N-ethyl-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

C12H21N3O4 — CID 56775325

IUPAC(4aR,7aS)-N-ethyl-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCCNC(=O)N1C[C@@H]2OCC(=O)N(CCOC)[C@@H]2C1
InChIInChI=1S/C12H21N3O4/c1-3-13-12(17)14-6-9-10(7-14)19-8-11(16)15(9)4-5-18-2/h9-10H,3-8H2,1-2H3,(H,13,17)/t9-,10+/m1/s1
InChIKeyWFJSEHRZOSMAEC-ZJUUUORDSA-N
MW271.32 g/mol
LogP-0.73
Rot. Bonds4

About (4aR,7aS)-N-ethyl-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

(4aR,7aS)-N-ethyl-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 56775325) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (4aR,7aS)-N-ethyl-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-N-ethyl-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
PubChem CID56775325
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(4aR,7aS)-N-ethyl-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCCNC(=O)N1C[C@@H]2OCC(=O)N(CCOC)[C@@H]2C1
InChIInChI=1S/C12H21N3O4/c1-3-13-12(17)14-6-9-10(7-14)19-8-11(16)15(9)4-5-18-2/h9-10H,3-8H2,1-2H3,(H,13,17)/t9-,10+/m1/s1
InChIKeyWFJSEHRZOSMAEC-ZJUUUORDSA-N
XLogP-0.73
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-ethyl-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,7aS)-N-ethyl-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 56775325) is (4aR,7aS)-N-ethyl-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,7aS)-N-ethyl-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,7aS)-N-ethyl-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is CCNC(=O)N1C[C@@H]2OCC(=O)N(CCOC)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-N-ethyl-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The InChIKey is WFJSEHRZOSMAEC-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-3-13-12(17)14-6-9-10(7-14)19-8-11(16)15(9)4-5-18-2/h9-10H,3-8H2,1-2H3,(H,13,17)/t9-,10+/m1/s1.
What are the key properties of (4aR,7aS)-N-ethyl-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
(4aR,7aS)-N-ethyl-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 271.32 g/mol, XLogP of -0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-ethyl-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 56775325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).