(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one

C14H26N2O2 — CID 61163766

IUPAC(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C14H26N2O2/c1-10(2)9-11(15)14(17)16-7-8-18-13-6-4-3-5-12(13)16/h10-13H,3-9,15H2,1-2H3/t11-,12?,13?/m0/s1
InChIKeyJRIYPQKLHLLQJW-HIFPTAJRSA-N
MW254.37 g/mol
LogP1.53
Rot. Bonds3

About (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one

(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one (PubChem CID 61163766) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one
PubChem CID61163766
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C14H26N2O2/c1-10(2)9-11(15)14(17)16-7-8-18-13-6-4-3-5-12(13)16/h10-13H,3-9,15H2,1-2H3/t11-,12?,13?/m0/s1
InChIKeyJRIYPQKLHLLQJW-HIFPTAJRSA-N
XLogP1.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one?
The IUPAC name of (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one (CID 61163766) is (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one.
What is the SMILES notation for (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one?
The canonical SMILES for (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one is CC(C)C[C@H](N)C(=O)N1CCOC2CCCCC21.
What is the InChIKey of (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one?
The InChIKey is JRIYPQKLHLLQJW-HIFPTAJRSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-10(2)9-11(15)14(17)16-7-8-18-13-6-4-3-5-12(13)16/h10-13H,3-9,15H2,1-2H3/t11-,12?,13?/m0/s1.
What are the key properties of (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one?
(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one has a molecular weight of 254.37 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one is sourced from PubChem (CID 61163766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).