2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide

C16H28N2O3 — CID 100896865

IUPAC2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide
SMILESCC(=O)[C@H](NC(=O)CN1CCO[C@@H]2CCCC[C@H]21)C(C)C
InChIInChI=1S/C16H28N2O3/c1-11(2)16(12(3)19)17-15(20)10-18-8-9-21-14-7-5-4-6-13(14)18/h11,13-14,16H,4-10H2,1-3H3,(H,17,20)/t13-,14-,16-/m1/s1
InChIKeyVEPWAJGITKDOPW-IIAWOOMASA-N
MW296.41 g/mol
LogP1.36
Rot. Bonds5

About 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide

2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide (PubChem CID 100896865) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide
PubChem CID100896865
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide
SMILESCC(=O)[C@H](NC(=O)CN1CCO[C@@H]2CCCC[C@H]21)C(C)C
InChIInChI=1S/C16H28N2O3/c1-11(2)16(12(3)19)17-15(20)10-18-8-9-21-14-7-5-4-6-13(14)18/h11,13-14,16H,4-10H2,1-3H3,(H,17,20)/t13-,14-,16-/m1/s1
InChIKeyVEPWAJGITKDOPW-IIAWOOMASA-N
XLogP1.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide?
The IUPAC name of 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide (CID 100896865) is 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide.
What is the SMILES notation for 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide?
The canonical SMILES for 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide is CC(=O)[C@H](NC(=O)CN1CCO[C@@H]2CCCC[C@H]21)C(C)C.
What is the InChIKey of 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide?
The InChIKey is VEPWAJGITKDOPW-IIAWOOMASA-N. The full InChI is InChI=1S/C16H28N2O3/c1-11(2)16(12(3)19)17-15(20)10-18-8-9-21-14-7-5-4-6-13(14)18/h11,13-14,16H,4-10H2,1-3H3,(H,17,20)/t13-,14-,16-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide?
2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide has a molecular weight of 296.41 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide is sourced from PubChem (CID 100896865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).