1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyrrolidin-2-ylethanone

C14H24N2O2 — CID 61365248

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)N1CCOC2CCCCC21
InChIInChI=1S/C14H24N2O2/c17-14(10-11-4-3-7-15-11)16-8-9-18-13-6-2-1-5-12(13)16/h11-13,15H,1-10H2
InChIKeyAHEBAJRYCQUEPE-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.30
Rot. Bonds2

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyrrolidin-2-ylethanone

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyrrolidin-2-ylethanone (PubChem CID 61365248) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyrrolidin-2-ylethanone
PubChem CID61365248
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)N1CCOC2CCCCC21
InChIInChI=1S/C14H24N2O2/c17-14(10-11-4-3-7-15-11)16-8-9-18-13-6-2-1-5-12(13)16/h11-13,15H,1-10H2
InChIKeyAHEBAJRYCQUEPE-UHFFFAOYSA-N
XLogP1.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyrrolidin-2-ylethanone?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyrrolidin-2-ylethanone (CID 61365248) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyrrolidin-2-ylethanone.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyrrolidin-2-ylethanone?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyrrolidin-2-ylethanone is O=C(CC1CCCN1)N1CCOC2CCCCC21.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyrrolidin-2-ylethanone?
The InChIKey is AHEBAJRYCQUEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c17-14(10-11-4-3-7-15-11)16-8-9-18-13-6-2-1-5-12(13)16/h11-13,15H,1-10H2.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyrrolidin-2-ylethanone?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyrrolidin-2-ylethanone has a molecular weight of 252.36 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 61365248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).