(8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione

C9H13NO3 — CID 89403221

IUPAC(8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
SMILESCC1(C)OC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C9H13NO3/c1-9(2)8(12)10-5-3-4-6(10)7(11)13-9/h6H,3-5H2,1-2H3/t6-/m1/s1
InChIKeyFTIMDJVJNJYUKE-ZCFIWIBFSA-N
MW183.21 g/mol
LogP0.31
Rot. Bonds

About (8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione

(8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione (PubChem CID 89403221) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione.

Molecular Properties

Compound Name(8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
PubChem CID89403221
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
SMILESCC1(C)OC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C9H13NO3/c1-9(2)8(12)10-5-3-4-6(10)7(11)13-9/h6H,3-5H2,1-2H3/t6-/m1/s1
InChIKeyFTIMDJVJNJYUKE-ZCFIWIBFSA-N
XLogP0.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione with MolForge

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Related Compounds

(3S,8aS)-3-(Bromomethyl)-3-methyltetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-1,4(3H)-dione
CID 13753810
(3R,8aR)-3-Bromomethyl-3-methyltetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
CID 11615879
N-acetyl-proline t-butyl ester
CID 54182549
(3r,8Ar)-3-(bromomethyl)-3-ethyltetrahydro-1h-pyrrolo[2,1-c][1,4]oxazine-1,4(3h)-dione
CID 57342580
(8aS)-3,3-dimethyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
CID 102036186
3-Bromomethyl-3-ethyl-1,4-dioxo-tetrahydro-pyrrolo[2,1-c][1,4]oxazine
CID 11737456
(3S,8aS)-3-[(1S)-1-bromoethyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
CID 12371325
(3R,8aS)-3-[(1R)-1-bromoethyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
CID 12371326
(3S,8aS)-3-[(1R)-1-bromoethyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
CID 12371327
3-(Bromomethyl)-3-ethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
CID 73080424
(3R,8aS)-3-(bromomethyl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
CID 130933132
(3R,8aS)-3-[(1S)-1-bromoethyl]-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
CID 134934146

Frequently Asked Questions

What is the IUPAC name of (8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
The IUPAC name of (8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione (CID 89403221) is (8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione.
What is the SMILES notation for (8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
The canonical SMILES for (8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione is CC1(C)OC(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
The InChIKey is FTIMDJVJNJYUKE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13NO3/c1-9(2)8(12)10-5-3-4-6(10)7(11)13-9/h6H,3-5H2,1-2H3/t6-/m1/s1.
What are the key properties of (8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione?
(8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione has a molecular weight of 183.21 g/mol, XLogP of 0.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione is sourced from PubChem (CID 89403221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).