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

C13H20N2O2 — CID 104788605

IUPAC3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclopent-2-en-1-one
SMILESO=C1C=C(NCC2CN3CCCC3CO2)CC1
InChIInChI=1S/C13H20N2O2/c16-12-4-3-10(6-12)14-7-13-8-15-5-1-2-11(15)9-17-13/h6,11,13-14H,1-5,7-9H2
InChIKeyKUEPUPYRSMKXSM-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.69
Rot. Bonds3

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

3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclopent-2-en-1-one (PubChem CID 104788605) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclopent-2-en-1-one
PubChem CID104788605
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclopent-2-en-1-one
SMILESO=C1C=C(NCC2CN3CCCC3CO2)CC1
InChIInChI=1S/C13H20N2O2/c16-12-4-3-10(6-12)14-7-13-8-15-5-1-2-11(15)9-17-13/h6,11,13-14H,1-5,7-9H2
InChIKeyKUEPUPYRSMKXSM-UHFFFAOYSA-N
XLogP0.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromopyrimidin-2-amine
CID 78953515
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4,6-dimethylpyrimidin-2-amine
CID 79071229
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4,6-dimethoxypyrimidin-2-amine
CID 115355198
3-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzene-1,3-diamine
CID 79081974
1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine
CID 106890562
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-nitropyridin-3-amine
CID 78992980
2-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylpyridine-2,5-diamine
CID 79176823
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 94890581
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2-chlorobenzonitrile
CID 79071928
6-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-N-ethylpyridine-2,6-diamine
CID 80851211
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1-propylpyrazin-2-one
CID 79082149
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)ethanesulfonamide
CID 78917432

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclopent-2-en-1-one?
The IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclopent-2-en-1-one (CID 104788605) is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclopent-2-en-1-one?
The canonical SMILES for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclopent-2-en-1-one is O=C1C=C(NCC2CN3CCCC3CO2)CC1.
What is the InChIKey of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclopent-2-en-1-one?
The InChIKey is KUEPUPYRSMKXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c16-12-4-3-10(6-12)14-7-13-8-15-5-1-2-11(15)9-17-13/h6,11,13-14H,1-5,7-9H2.
What are the key properties of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclopent-2-en-1-one?
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclopent-2-en-1-one has a molecular weight of 236.31 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclopent-2-en-1-one is sourced from PubChem (CID 104788605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).