(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane

C12H27NO — CID 145397022

IUPAC(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane
SMILESCC.CC.C[C@@H]1CN2CCC[C@H]2CO1
InChIInChI=1S/C8H15NO.2C2H6/c1-7-5-9-4-2-3-8(9)6-10-7;2*1-2/h7-8H,2-6H2,1H3;2*1-2H3/t7-,8+;;/m1../s1
InChIKeyARVWICOZRLDWNA-YUZCMTBUSA-N
MW201.35 g/mol
LogP2.92
Rot. Bonds

About (3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane

(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane (PubChem CID 145397022) has the molecular formula C12H27NO and a molecular weight of 201.35 g/mol. Its IUPAC name is (3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane.

Molecular Properties

Compound Name(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane
PubChem CID145397022
Molecular FormulaC12H27NO
Molecular Weight201.35 g/mol
Exact Mass201.21
IUPAC Name(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane
SMILESCC.CC.C[C@@H]1CN2CCC[C@H]2CO1
InChIInChI=1S/C8H15NO.2C2H6/c1-7-5-9-4-2-3-8(9)6-10-7;2*1-2/h7-8H,2-6H2,1H3;2*1-2H3/t7-,8+;;/m1../s1
InChIKeyARVWICOZRLDWNA-YUZCMTBUSA-N
XLogP2.92
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-cyclopentyl-2-methylmorpholine
CID 131183036
3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 166052331
(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)ethanamine
CID 104932115
N'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide
CID 126972516
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethanol
CID 67377936
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine
CID 142750888
(3R)-3-(chloromethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 138550760
(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)propan-1-amine
CID 104932294
N'-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide
CID 126972517
methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate
CID 98041438
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-dimethylcyclohexyl)methanone
CID 79087837
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butylhydrazine
CID 105245001

Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane?
The IUPAC name of (3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane (CID 145397022) is (3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane.
What is the SMILES notation for (3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane?
The canonical SMILES for (3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane is CC.CC.C[C@@H]1CN2CCC[C@H]2CO1.
What is the InChIKey of (3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane?
The InChIKey is ARVWICOZRLDWNA-YUZCMTBUSA-N. The full InChI is InChI=1S/C8H15NO.2C2H6/c1-7-5-9-4-2-3-8(9)6-10-7;2*1-2/h7-8H,2-6H2,1H3;2*1-2H3/t7-,8+;;/m1../s1.
What are the key properties of (3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane?
(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane has a molecular weight of 201.35 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane is sourced from PubChem (CID 145397022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).