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

C13H24N2O2 — CID 61163767

IUPAC(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C13H24N2O2/c1-9(2)12(14)13(16)15-7-8-17-11-6-4-3-5-10(11)15/h9-12H,3-8,14H2,1-2H3/t10?,11?,12-/m0/s1
InChIKeyNANPDXXTTDGOHI-MCIGGMRASA-N
MW240.35 g/mol
LogP1.14
Rot. Bonds2

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

(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3-methylbutan-1-one (PubChem CID 61163767) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 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-3-methylbutan-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-3-methylbutan-1-one
PubChem CID61163767
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C13H24N2O2/c1-9(2)12(14)13(16)15-7-8-17-11-6-4-3-5-10(11)15/h9-12H,3-8,14H2,1-2H3/t10?,11?,12-/m0/s1
InChIKeyNANPDXXTTDGOHI-MCIGGMRASA-N
XLogP1.14
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.14
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-3-methylbutan-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-3-methylbutan-1-one (CID 61163767) is (2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3-methylbutan-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-3-methylbutan-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-3-methylbutan-1-one is CC(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-3-methylbutan-1-one?
The InChIKey is NANPDXXTTDGOHI-MCIGGMRASA-N. The full InChI is InChI=1S/C13H24N2O2/c1-9(2)12(14)13(16)15-7-8-17-11-6-4-3-5-10(11)15/h9-12H,3-8,14H2,1-2H3/t10?,11?,12-/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-3-methylbutan-1-one?
(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3-methylbutan-1-one has a molecular weight of 240.35 g/mol, XLogP of 1.14, 2 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-3-methylbutan-1-one is sourced from PubChem (CID 61163767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).