ethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate

C16H30N2O3 — CID 66371370

IUPACethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate
SMILESCCCNC(C)(CCN1CC2CCC(C1)O2)C(=O)OCC
InChIInChI=1S/C16H30N2O3/c1-4-9-17-16(3,15(19)20-5-2)8-10-18-11-13-6-7-14(12-18)21-13/h13-14,17H,4-12H2,1-3H3
InChIKeyQNAHKPMMMPXPID-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.56
Rot. Bonds8

About ethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate

ethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate (PubChem CID 66371370) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is ethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate
PubChem CID66371370
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nameethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate
SMILESCCCNC(C)(CCN1CC2CCC(C1)O2)C(=O)OCC
InChIInChI=1S/C16H30N2O3/c1-4-9-17-16(3,15(19)20-5-2)8-10-18-11-13-6-7-14(12-18)21-13/h13-14,17H,4-12H2,1-3H3
InChIKeyQNAHKPMMMPXPID-UHFFFAOYSA-N
XLogP1.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate?
The IUPAC name of ethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate (CID 66371370) is ethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate.
What is the SMILES notation for ethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate?
The canonical SMILES for ethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate is CCCNC(C)(CCN1CC2CCC(C1)O2)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate?
The InChIKey is QNAHKPMMMPXPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-4-9-17-16(3,15(19)20-5-2)8-10-18-11-13-6-7-14(12-18)21-13/h13-14,17H,4-12H2,1-3H3.
What are the key properties of ethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate?
ethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate has a molecular weight of 298.43 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoate is sourced from PubChem (CID 66371370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).