ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate

C17H24N2O2 — CID 105365414

IUPACethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2C)CCN2CCC1C2
InChIInChI=1S/C17H24N2O2/c1-3-21-16(20)17(9-11-19-10-8-14(17)12-19)18-15-7-5-4-6-13(15)2/h4-7,14,18H,3,8-12H2,1-2H3
InChIKeyTUVKBUXRPDELGG-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.43
Rot. Bonds4

About ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate

ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate (PubChem CID 105365414) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
PubChem CID105365414
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nameethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2C)CCN2CCC1C2
InChIInChI=1S/C17H24N2O2/c1-3-21-16(20)17(9-11-19-10-8-14(17)12-19)18-15-7-5-4-6-13(15)2/h4-7,14,18H,3,8-12H2,1-2H3
InChIKeyTUVKBUXRPDELGG-UHFFFAOYSA-N
XLogP2.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate?
The IUPAC name of ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate (CID 105365414) is ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate?
The canonical SMILES for ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate is CCOC(=O)C1(Nc2ccccc2C)CCN2CCC1C2.
What is the InChIKey of ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate?
The InChIKey is TUVKBUXRPDELGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-21-16(20)17(9-11-19-10-8-14(17)12-19)18-15-7-5-4-6-13(15)2/h4-7,14,18H,3,8-12H2,1-2H3.
What are the key properties of ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate?
ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate is sourced from PubChem (CID 105365414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).