5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile

C15H27N3O — CID 115653464

IUPAC5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile
SMILESCC(C)(CCC#N)CNCC1CN2CCCC2CO1
InChIInChI=1S/C15H27N3O/c1-15(2,6-4-7-16)12-17-9-14-10-18-8-3-5-13(18)11-19-14/h13-14,17H,3-6,8-12H2,1-2H3
InChIKeyFRHWQCQTROYTPB-UHFFFAOYSA-N
MW265.40 g/mol
LogP1.77
Rot. Bonds6

About 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile (PubChem CID 115653464) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile
PubChem CID115653464
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile
SMILESCC(C)(CCC#N)CNCC1CN2CCCC2CO1
InChIInChI=1S/C15H27N3O/c1-15(2,6-4-7-16)12-17-9-14-10-18-8-3-5-13(18)11-19-14/h13-14,17H,3-6,8-12H2,1-2H3
InChIKeyFRHWQCQTROYTPB-UHFFFAOYSA-N
XLogP1.77
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile with MolForge

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Related Compounds

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile
CID 79082861
2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2-ethylbutan-1-ol
CID 81419074
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-cyclopropylethanamine
CID 79083145
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-methylbutan-1-amine
CID 79079867
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-piperidin-4-ylmethanamine
CID 79708212
(2R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propan-2-ol
CID 106932276
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,2-difluoroethanamine
CID 79083150
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-N-propan-2-ylacetamide
CID 79083440
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',N'-diethylethane-1,2-diamine
CID 79082475
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 79071193
4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480507
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea
CID 115693118

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile?
The IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile (CID 115653464) is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile is CC(C)(CCC#N)CNCC1CN2CCCC2CO1.
What is the InChIKey of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile?
The InChIKey is FRHWQCQTROYTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O/c1-15(2,6-4-7-16)12-17-9-14-10-18-8-3-5-13(18)11-19-14/h13-14,17H,3-6,8-12H2,1-2H3.
What are the key properties of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile?
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile has a molecular weight of 265.40 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile is sourced from PubChem (CID 115653464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).