methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate

C13H23NO3 — CID 79407124

IUPACmethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CCOC2CCCC21
InChIInChI=1S/C13H23NO3/c1-9(13(15)16-3)10(2)14-7-8-17-12-6-4-5-11(12)14/h9-12H,4-8H2,1-3H3
InChIKeyOHPBJKRMVGHKAJ-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.44
Rot. Bonds3

About methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate

methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate (PubChem CID 79407124) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate
PubChem CID79407124
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CCOC2CCCC21
InChIInChI=1S/C13H23NO3/c1-9(13(15)16-3)10(2)14-7-8-17-12-6-4-5-11(12)14/h9-12H,4-8H2,1-3H3
InChIKeyOHPBJKRMVGHKAJ-UHFFFAOYSA-N
XLogP1.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate?
The IUPAC name of methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate (CID 79407124) is methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate?
The canonical SMILES for methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate is COC(=O)C(C)C(C)N1CCOC2CCCC21.
What is the InChIKey of methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate?
The InChIKey is OHPBJKRMVGHKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9(13(15)16-3)10(2)14-7-8-17-12-6-4-5-11(12)14/h9-12H,4-8H2,1-3H3.
What are the key properties of methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate?
methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate has a molecular weight of 241.33 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate is sourced from PubChem (CID 79407124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).