(3S)-3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide

C8H13N3O3 — CID 144973606

IUPAC(3S)-3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
SMILESNC(=O)C1CCC2OC[C@H](N)C(=O)N21
InChIInChI=1S/C8H13N3O3/c9-4-3-14-6-2-1-5(7(10)12)11(6)8(4)13/h4-6H,1-3,9H2,(H2,10,12)/t4-,5?,6?/m0/s1
InChIKeyWIENBGOVHCNYNO-KXGSVCODSA-N
MW199.21 g/mol
LogP-1.85
Rot. Bonds1

About (3S)-3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide

(3S)-3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide (PubChem CID 144973606) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
PubChem CID144973606
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name(3S)-3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
SMILESNC(=O)C1CCC2OC[C@H](N)C(=O)N21
InChIInChI=1S/C8H13N3O3/c9-4-3-14-6-2-1-5(7(10)12)11(6)8(4)13/h4-6H,1-3,9H2,(H2,10,12)/t4-,5?,6?/m0/s1
InChIKeyWIENBGOVHCNYNO-KXGSVCODSA-N
XLogP-1.85
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxylic acid
CID 45089536
(4S,7R,9aS)-4-[[2-(methylamino)acetyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 90201993
ethane;(3S)-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene
CID 144636410
methyl 4-amino-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate
CID 20670311
(6S)-3-methyl-4-oxo-N'-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carbohydrazide
CID 155188222
5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 150894502
(3S,6S)-6-amino-5-oxo-8-sulfanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 163466698
methyl (3S,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 124661962
6-amino-8-carbamoyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;6-amino-8-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 158141875
(3S)-2-methyl-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;1,2,3,4-tetrahydronaphthalene
CID 144636474
(3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 126712500
(3R,6S)-6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 173252066

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The IUPAC name of (3S)-3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide (CID 144973606) is (3S)-3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide.
What is the SMILES notation for (3S)-3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The canonical SMILES for (3S)-3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide is NC(=O)C1CCC2OC[C@H](N)C(=O)N21.
What is the InChIKey of (3S)-3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The InChIKey is WIENBGOVHCNYNO-KXGSVCODSA-N. The full InChI is InChI=1S/C8H13N3O3/c9-4-3-14-6-2-1-5(7(10)12)11(6)8(4)13/h4-6H,1-3,9H2,(H2,10,12)/t4-,5?,6?/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
(3S)-3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide has a molecular weight of 199.21 g/mol, XLogP of -1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide is sourced from PubChem (CID 144973606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).