(7S)-4,7-dimethyl-6-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C11H22N2O — CID 166870510

IUPAC(7S)-4,7-dimethyl-6-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCC(C)N1CC2C(OCCN2C)[C@@H]1C
InChIInChI=1S/C11H22N2O/c1-8(2)13-7-10-11(9(13)3)14-6-5-12(10)4/h8-11H,5-7H2,1-4H3/t9-,10?,11?/m0/s1
InChIKeyCGJKEMWUCMIWBM-WHXUTIOJSA-N
MW198.31 g/mol
LogP0.80
Rot. Bonds1

About (7S)-4,7-dimethyl-6-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(7S)-4,7-dimethyl-6-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 166870510) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is (7S)-4,7-dimethyl-6-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(7S)-4,7-dimethyl-6-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID166870510
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name(7S)-4,7-dimethyl-6-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCC(C)N1CC2C(OCCN2C)[C@@H]1C
InChIInChI=1S/C11H22N2O/c1-8(2)13-7-10-11(9(13)3)14-6-5-12(10)4/h8-11H,5-7H2,1-4H3/t9-,10?,11?/m0/s1
InChIKeyCGJKEMWUCMIWBM-WHXUTIOJSA-N
XLogP0.80
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,7-dimethyl-6-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (7S)-4,7-dimethyl-6-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 166870510) is (7S)-4,7-dimethyl-6-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (7S)-4,7-dimethyl-6-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (7S)-4,7-dimethyl-6-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CC(C)N1CC2C(OCCN2C)[C@@H]1C.
What is the InChIKey of (7S)-4,7-dimethyl-6-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is CGJKEMWUCMIWBM-WHXUTIOJSA-N. The full InChI is InChI=1S/C11H22N2O/c1-8(2)13-7-10-11(9(13)3)14-6-5-12(10)4/h8-11H,5-7H2,1-4H3/t9-,10?,11?/m0/s1.
What are the key properties of (7S)-4,7-dimethyl-6-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(7S)-4,7-dimethyl-6-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 198.31 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7-dimethyl-6-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 166870510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).