dimethyl 1-butyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

C15H25NO4 — CID 91283796

IUPACdimethyl 1-butyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCCCC12CCC(CCC1C(=O)OC)N2C(=O)OC
InChIInChI=1S/C15H25NO4/c1-4-5-9-15-10-8-11(16(15)14(18)20-3)6-7-12(15)13(17)19-2/h11-12H,4-10H2,1-3H3
InChIKeyATEQDIXMLCPKDP-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.73
Rot. Bonds4

About dimethyl 1-butyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

dimethyl 1-butyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (PubChem CID 91283796) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is dimethyl 1-butyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-butyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
PubChem CID91283796
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Namedimethyl 1-butyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCCCC12CCC(CCC1C(=O)OC)N2C(=O)OC
InChIInChI=1S/C15H25NO4/c1-4-5-9-15-10-8-11(16(15)14(18)20-3)6-7-12(15)13(17)19-2/h11-12H,4-10H2,1-3H3
InChIKeyATEQDIXMLCPKDP-UHFFFAOYSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-butyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The IUPAC name of dimethyl 1-butyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (CID 91283796) is dimethyl 1-butyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.
What is the SMILES notation for dimethyl 1-butyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The canonical SMILES for dimethyl 1-butyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is CCCCC12CCC(CCC1C(=O)OC)N2C(=O)OC.
What is the InChIKey of dimethyl 1-butyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The InChIKey is ATEQDIXMLCPKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-4-5-9-15-10-8-11(16(15)14(18)20-3)6-7-12(15)13(17)19-2/h11-12H,4-10H2,1-3H3.
What are the key properties of dimethyl 1-butyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
dimethyl 1-butyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-butyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is sourced from PubChem (CID 91283796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).