ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate

C17H22FNO2 — CID 58339536

IUPACethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(C2)C1NCc1ccc(F)cc1
InChIInChI=1S/C17H22FNO2/c1-2-21-17(20)15-12-5-6-13(9-12)16(15)19-10-11-3-7-14(18)8-4-11/h3-4,7-8,12-13,15-16,19H,2,5-6,9-10H2,1H3
InChIKeyBWNBLTBSYWNALX-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.89
Rot. Bonds5

About ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate

ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58339536) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58339536
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Nameethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(C2)C1NCc1ccc(F)cc1
InChIInChI=1S/C17H22FNO2/c1-2-21-17(20)15-12-5-6-13(9-12)16(15)19-10-11-3-7-14(18)8-4-11/h3-4,7-8,12-13,15-16,19H,2,5-6,9-10H2,1H3
InChIKeyBWNBLTBSYWNALX-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (CID 58339536) is ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)C1C2CCC(C2)C1NCc1ccc(F)cc1.
What is the InChIKey of ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BWNBLTBSYWNALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-2-21-17(20)15-12-5-6-13(9-12)16(15)19-10-11-3-7-14(18)8-4-11/h3-4,7-8,12-13,15-16,19H,2,5-6,9-10H2,1H3.
What are the key properties of ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58339536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).