ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate

C16H22N2O2 — CID 105365412

IUPACethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2)CCN2CCC1C2
InChIInChI=1S/C16H22N2O2/c1-2-20-15(19)16(17-14-6-4-3-5-7-14)9-11-18-10-8-13(16)12-18/h3-7,13,17H,2,8-12H2,1H3
InChIKeyOJGKNRMHDANDCT-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.13
Rot. Bonds4

About ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate

ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate (PubChem CID 105365412) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate
PubChem CID105365412
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nameethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2)CCN2CCC1C2
InChIInChI=1S/C16H22N2O2/c1-2-20-15(19)16(17-14-6-4-3-5-7-14)9-11-18-10-8-13(16)12-18/h3-7,13,17H,2,8-12H2,1H3
InChIKeyOJGKNRMHDANDCT-UHFFFAOYSA-N
XLogP2.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate?
The IUPAC name of ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate (CID 105365412) is ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate.
What is the SMILES notation for ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate?
The canonical SMILES for ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate is CCOC(=O)C1(Nc2ccccc2)CCN2CCC1C2.
What is the InChIKey of ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate?
The InChIKey is OJGKNRMHDANDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-20-15(19)16(17-14-6-4-3-5-7-14)9-11-18-10-8-13(16)12-18/h3-7,13,17H,2,8-12H2,1H3.
What are the key properties of ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate?
ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate is sourced from PubChem (CID 105365412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).