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

C16H30N2O3 — CID 79079508

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-cyclopentyloxypropan-2-ol
SMILESOC(CNCC1CN2CCCC2CO1)COC1CCCC1
InChIInChI=1S/C16H30N2O3/c19-14(12-21-15-5-1-2-6-15)8-17-9-16-10-18-7-3-4-13(18)11-20-16/h13-17,19H,1-12H2
InChIKeyVBDRJAAEVRCUBR-UHFFFAOYSA-N
MW298.43 g/mol
LogP0.76
Rot. Bonds7

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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-cyclopentyloxypropan-2-ol (PubChem CID 79079508) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-cyclopentyloxypropan-2-ol.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-cyclopentyloxypropan-2-ol
PubChem CID79079508
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-cyclopentyloxypropan-2-ol
SMILESOC(CNCC1CN2CCCC2CO1)COC1CCCC1
InChIInChI=1S/C16H30N2O3/c19-14(12-21-15-5-1-2-6-15)8-17-9-16-10-18-7-3-4-13(18)11-20-16/h13-17,19H,1-12H2
InChIKeyVBDRJAAEVRCUBR-UHFFFAOYSA-N
XLogP0.76
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-ethoxypropan-2-ol
CID 79082563
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propane-1,2-diol
CID 82849706
(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
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2-aminopropanamide
CID 103255761
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-methylbutan-1-amine
CID 79079867
1-cyclohexyloxy-3-(oxolan-2-ylmethylamino)propan-2-ol
CID 60633578
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-piperidin-4-ylmethanamine
CID 79708212
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-N-propan-2-ylacetamide
CID 79083440
2-acetamido-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propanoic acid
CID 79083086
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-cyclopropylethanamine
CID 79083145
2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369955

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-cyclopentyloxypropan-2-ol?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-cyclopentyloxypropan-2-ol (CID 79079508) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-cyclopentyloxypropan-2-ol.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-cyclopentyloxypropan-2-ol?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-cyclopentyloxypropan-2-ol is OC(CNCC1CN2CCCC2CO1)COC1CCCC1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-cyclopentyloxypropan-2-ol?
The InChIKey is VBDRJAAEVRCUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c19-14(12-21-15-5-1-2-6-15)8-17-9-16-10-18-7-3-4-13(18)11-20-16/h13-17,19H,1-12H2.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-cyclopentyloxypropan-2-ol?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-cyclopentyloxypropan-2-ol has a molecular weight of 298.43 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-cyclopentyloxypropan-2-ol is sourced from PubChem (CID 79079508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).