ethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate

C18H24FNO2 — CID 58339578

IUPACethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C(NCc2ccc(C)c(F)c2)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C18H24FNO2/c1-3-22-18(21)16-13-6-7-14(9-13)17(16)20-10-12-5-4-11(2)15(19)8-12/h4-5,8,13-14,16-17,20H,3,6-7,9-10H2,1-2H3/t13-,14+,16?,17?/m1/s1
InChIKeyKVGYTZYQNKZVKN-VBJONLRCSA-N
MW305.39 g/mol
LogP3.20
Rot. Bonds5

About ethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58339578) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is ethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58339578
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Nameethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C(NCc2ccc(C)c(F)c2)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C18H24FNO2/c1-3-22-18(21)16-13-6-7-14(9-13)17(16)20-10-12-5-4-11(2)15(19)8-12/h4-5,8,13-14,16-17,20H,3,6-7,9-10H2,1-2H3/t13-,14+,16?,17?/m1/s1
InChIKeyKVGYTZYQNKZVKN-VBJONLRCSA-N
XLogP3.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)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

Related Compounds

Ethyl 3-(benzylamino)-3-(4-methylphenyl)propanoate
CID 15012966
Propionic acid ethyl ester, 3-p-tolyl-3-(2-trifluoromethylbenzylamino)-
CID 3499780
Ethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate
CID 23067220
2-(4-Fluoro-benzylamino)-cyclohexanecarboxylic acid ethyl ester
CID 57671224
Rac-2-cyclopentyl-3-(4-fluoro-benzylamino)-propionic acid ethyl ester
CID 58000149
ethyl (1R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 58000158
Rac-2-benzyl-3-(4-fluoro-benzylamino)-propionic acid ethyl ester
CID 58000172
Methyl 7-[(4-fluorophenyl)methylamino]bicyclo[3.2.2]nonane-6-carboxylate
CID 58000256
Ethyl 7-[(4-fluorophenyl)methylamino]tricyclo[3.2.1.02,4]octane-6-carboxylate
CID 58000282
methyl (1R,4S)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 58339451
Methyl 3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 58339484
Methyl 7-[(4-fluorophenyl)methylamino]tricyclo[3.2.2.02,4]nonane-6-carboxylate
CID 58339500

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (CID 58339578) is ethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)C1C(NCc2ccc(C)c(F)c2)[C@H]2CC[C@@H]1C2.
What is the InChIKey of ethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KVGYTZYQNKZVKN-VBJONLRCSA-N. The full InChI is InChI=1S/C18H24FNO2/c1-3-22-18(21)16-13-6-7-14(9-13)17(16)20-10-12-5-4-11(2)15(19)8-12/h4-5,8,13-14,16-17,20H,3,6-7,9-10H2,1-2H3/t13-,14+,16?,17?/m1/s1.
What are the key properties of ethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 305.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S)-3-[(3-fluoro-4-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58339578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).