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

C13H21N3O3 — CID 56775239

IUPAC(4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCCNC(=O)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1
InChIInChI=1S/C13H21N3O3/c1-2-14-13(18)15-6-10-11(7-15)19-8-12(17)16(10)5-9-3-4-9/h9-11H,2-8H2,1H3,(H,14,18)/t10-,11+/m1/s1
InChIKeyGNSDSFRJGSEYJL-MNOVXSKESA-N
MW267.33 g/mol
LogP0.04
Rot. Bonds3

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

(4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 56775239) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
PubChem CID56775239
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCCNC(=O)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1
InChIInChI=1S/C13H21N3O3/c1-2-14-13(18)15-6-10-11(7-15)19-8-12(17)16(10)5-9-3-4-9/h9-11H,2-8H2,1H3,(H,14,18)/t10-,11+/m1/s1
InChIKeyGNSDSFRJGSEYJL-MNOVXSKESA-N
XLogP0.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,7aS)-4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775228
(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)-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
(4aR,7aR)-4-(2-methylpropyl)-6-(morpholine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508898
(4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774944
(4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775013

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 56775239) is (4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is CCNC(=O)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The InChIKey is GNSDSFRJGSEYJL-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21N3O3/c1-2-14-13(18)15-6-10-11(7-15)19-8-12(17)16(10)5-9-3-4-9/h9-11H,2-8H2,1H3,(H,14,18)/t10-,11+/m1/s1.
What are the key properties of (4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
(4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 267.33 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(cyclopropylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 56775239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).