1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(oxolan-2-yl)propan-1-one

C14H23NO3 — CID 79077720

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(oxolan-2-yl)propan-1-one
SMILESO=C(CCC1CCCO1)C1CN2CCCC2CO1
InChIInChI=1S/C14H23NO3/c16-13(6-5-12-4-2-8-17-12)14-9-15-7-1-3-11(15)10-18-14/h11-12,14H,1-10H2
InChIKeyOEXNGIDWBHVEBH-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.38
Rot. Bonds4

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(oxolan-2-yl)propan-1-one

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(oxolan-2-yl)propan-1-one (PubChem CID 79077720) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(oxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(oxolan-2-yl)propan-1-one
PubChem CID79077720
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(oxolan-2-yl)propan-1-one
SMILESO=C(CCC1CCCO1)C1CN2CCCC2CO1
InChIInChI=1S/C14H23NO3/c16-13(6-5-12-4-2-8-17-12)14-9-15-7-1-3-11(15)10-18-14/h11-12,14H,1-10H2
InChIKeyOEXNGIDWBHVEBH-UHFFFAOYSA-N
XLogP1.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-yl)-3-(oxolan-2-yl)propan-1-one?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(oxolan-2-yl)propan-1-one (CID 79077720) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(oxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(oxolan-2-yl)propan-1-one?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(oxolan-2-yl)propan-1-one is O=C(CCC1CCCO1)C1CN2CCCC2CO1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(oxolan-2-yl)propan-1-one?
The InChIKey is OEXNGIDWBHVEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c16-13(6-5-12-4-2-8-17-12)14-9-15-7-1-3-11(15)10-18-14/h11-12,14H,1-10H2.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(oxolan-2-yl)propan-1-one?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(oxolan-2-yl)propan-1-one has a molecular weight of 253.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-yl)-3-(oxolan-2-yl)propan-1-one is sourced from PubChem (CID 79077720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).