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

C10H17N3O3 — CID 56775317

IUPAC(4aR,7aS)-N-ethyl-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCCNC(=O)N1C[C@@H]2OCC(=O)N(C)[C@@H]2C1
InChIInChI=1S/C10H17N3O3/c1-3-11-10(15)13-4-7-8(5-13)16-6-9(14)12(7)2/h7-8H,3-6H2,1-2H3,(H,11,15)/t7-,8+/m1/s1
InChIKeyBMIIZYMYJVDPCI-SFYZADRCSA-N
MW227.26 g/mol
LogP-0.74
Rot. Bonds1

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

(4aR,7aS)-N-ethyl-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 56775317) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is (4aR,7aS)-N-ethyl-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-N-ethyl-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
PubChem CID56775317
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name(4aR,7aS)-N-ethyl-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCCNC(=O)N1C[C@@H]2OCC(=O)N(C)[C@@H]2C1
InChIInChI=1S/C10H17N3O3/c1-3-11-10(15)13-4-7-8(5-13)16-6-9(14)12(7)2/h7-8H,3-6H2,1-2H3,(H,11,15)/t7-,8+/m1/s1
InChIKeyBMIIZYMYJVDPCI-SFYZADRCSA-N
XLogP-0.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775228
(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,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
1-(Octahydropyrrolo(3,4-b)morpholin-4-yl)ethan-1-one hydrochloride
CID 126787151
(4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774944
(4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774948

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-ethyl-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,7aS)-N-ethyl-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 56775317) is (4aR,7aS)-N-ethyl-4-methyl-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-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,7aS)-N-ethyl-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is CCNC(=O)N1C[C@@H]2OCC(=O)N(C)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-N-ethyl-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The InChIKey is BMIIZYMYJVDPCI-SFYZADRCSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-3-11-10(15)13-4-7-8(5-13)16-6-9(14)12(7)2/h7-8H,3-6H2,1-2H3,(H,11,15)/t7-,8+/m1/s1.
What are the key properties of (4aR,7aS)-N-ethyl-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
(4aR,7aS)-N-ethyl-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 227.26 g/mol, XLogP of -0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-ethyl-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 56775317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).