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

C16H30N2O3 — CID 64711437

IUPACmethyl 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(ethylamino)-2-methylpentanoate
SMILESCCNC(C)(CC(C)N1CCOC2CCCC21)C(=O)OC
InChIInChI=1S/C16H30N2O3/c1-5-17-16(3,15(19)20-4)11-12(2)18-9-10-21-14-8-6-7-13(14)18/h12-14,17H,5-11H2,1-4H3
InChIKeyAQYIFAUQSYDRLR-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.56
Rot. Bonds6

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

methyl 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(ethylamino)-2-methylpentanoate (PubChem CID 64711437) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is methyl 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(ethylamino)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(ethylamino)-2-methylpentanoate
PubChem CID64711437
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Namemethyl 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(ethylamino)-2-methylpentanoate
SMILESCCNC(C)(CC(C)N1CCOC2CCCC21)C(=O)OC
InChIInChI=1S/C16H30N2O3/c1-5-17-16(3,15(19)20-4)11-12(2)18-9-10-21-14-8-6-7-13(14)18/h12-14,17H,5-11H2,1-4H3
InChIKeyAQYIFAUQSYDRLR-UHFFFAOYSA-N
XLogP1.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(ethylamino)-2-methylpentanoate?
The IUPAC name of methyl 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(ethylamino)-2-methylpentanoate (CID 64711437) is methyl 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(ethylamino)-2-methylpentanoate.
What is the SMILES notation for methyl 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(ethylamino)-2-methylpentanoate?
The canonical SMILES for methyl 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(ethylamino)-2-methylpentanoate is CCNC(C)(CC(C)N1CCOC2CCCC21)C(=O)OC.
What is the InChIKey of methyl 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(ethylamino)-2-methylpentanoate?
The InChIKey is AQYIFAUQSYDRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-5-17-16(3,15(19)20-4)11-12(2)18-9-10-21-14-8-6-7-13(14)18/h12-14,17H,5-11H2,1-4H3.
What are the key properties of methyl 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(ethylamino)-2-methylpentanoate?
methyl 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(ethylamino)-2-methylpentanoate has a molecular weight of 298.43 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(ethylamino)-2-methylpentanoate is sourced from PubChem (CID 64711437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).