(4aR,7aR)-6-methyl-4-prop-2-ynyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C10H16N2O — CID 130654162

IUPAC(4aR,7aR)-6-methyl-4-prop-2-ynyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESC#CCN1CCO[C@@H]2CN(C)C[C@H]21
InChIInChI=1S/C10H16N2O/c1-3-4-12-5-6-13-10-8-11(2)7-9(10)12/h1,9-10H,4-8H2,2H3/t9-,10-/m1/s1
InChIKeyZEZHIARIZFKKOD-NXEZZACHSA-N
MW180.25 g/mol
LogP-0.37
Rot. Bonds1

About (4aR,7aR)-6-methyl-4-prop-2-ynyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aR,7aR)-6-methyl-4-prop-2-ynyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 130654162) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is (4aR,7aR)-6-methyl-4-prop-2-ynyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aR)-6-methyl-4-prop-2-ynyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID130654162
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name(4aR,7aR)-6-methyl-4-prop-2-ynyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESC#CCN1CCO[C@@H]2CN(C)C[C@H]21
InChIInChI=1S/C10H16N2O/c1-3-4-12-5-6-13-10-8-11(2)7-9(10)12/h1,9-10H,4-8H2,2H3/t9-,10-/m1/s1
InChIKeyZEZHIARIZFKKOD-NXEZZACHSA-N
XLogP-0.37
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339163
(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339232
6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-amine
CID 123450803
2-cyclopropyl-4-methylmorpholine
CID 121357634
(4aR,8aR)-1-prop-2-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727779
N,N-dimethyl-2-[(2S)-4-prop-2-ynylmorpholin-2-yl]ethanamine
CID 138728331
1-(4-methylmorpholin-2-yl)-N-propylbut-3-yn-1-amine
CID 79093470
6-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 126565926
4-butyl-2-[4-methyl-1-(4-methylpentyl)piperazin-2-yl]morpholine
CID 144555613
2-[(4aR,7aS)-6-[(4-methoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
CID 97377395
2-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)ethanamine
CID 122687134
ethane;4-prop-2-ynylmorpholine
CID 144709407

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-methyl-4-prop-2-ynyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aR)-6-methyl-4-prop-2-ynyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 130654162) is (4aR,7aR)-6-methyl-4-prop-2-ynyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aR)-6-methyl-4-prop-2-ynyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aR)-6-methyl-4-prop-2-ynyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is C#CCN1CCO[C@@H]2CN(C)C[C@H]21.
What is the InChIKey of (4aR,7aR)-6-methyl-4-prop-2-ynyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is ZEZHIARIZFKKOD-NXEZZACHSA-N. The full InChI is InChI=1S/C10H16N2O/c1-3-4-12-5-6-13-10-8-11(2)7-9(10)12/h1,9-10H,4-8H2,2H3/t9-,10-/m1/s1.
What are the key properties of (4aR,7aR)-6-methyl-4-prop-2-ynyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aR)-6-methyl-4-prop-2-ynyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 180.25 g/mol, XLogP of -0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-methyl-4-prop-2-ynyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 130654162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).