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

C17H22FNO2 — CID 58339451

IUPACmethyl (1R,4S)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C(NCc2ccc(F)c(C)c2)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C17H22FNO2/c1-10-7-11(3-6-14(10)18)9-19-16-13-5-4-12(8-13)15(16)17(20)21-2/h3,6-7,12-13,15-16,19H,4-5,8-9H2,1-2H3/t12-,13+,15?,16?/m1/s1
InChIKeyQGWGPXCAPKRTFU-SQHUISNBSA-N
MW291.37 g/mol
LogP2.81
Rot. Bonds4

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

methyl (1R,4S)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58339451) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl (1R,4S)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58339451
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Namemethyl (1R,4S)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C(NCc2ccc(F)c(C)c2)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C17H22FNO2/c1-10-7-11(3-6-14(10)18)9-19-16-13-5-4-12(8-13)15(16)17(20)21-2/h3,6-7,12-13,15-16,19H,4-5,8-9H2,1-2H3/t12-,13+,15?,16?/m1/s1
InChIKeyQGWGPXCAPKRTFU-SQHUISNBSA-N
XLogP2.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate
CID 162405342
methyl 3-(S)-(1-(RS)-(3,5-bis(trifluoromethyl)phenyl)ethylamino)-2-(R)-(4-fluorophenyl)cyclopentane-1-(R)-carboxylate
CID 22885643
methyl (1S,2S,3S)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 22885777
methyl (1S,2S,3S)-3-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 22885779
Methyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate
CID 23067124
Methyl 3-(benzylamino)-5-(2-fluorophenyl)pentanoate
CID 23067137
Methyl 3-(benzylamino)-4-(4-fluorophenyl)butanoate
CID 23067167
Methyl 3-(benzylamino)-4-(2-fluorophenyl)butanoate
CID 23067180
Methyl 3-(benzylamino)-5-(4-fluorophenyl)pentanoate
CID 23067188
Methyl 3-(benzylamino)-3-(2-fluorophenyl)propanoate
CID 23067225
(1S,2R)-2-(4-fluoro-benzylamino)-cyclohexanecarboxylic acid methyl ester
CID 57671205
2-(4-Fluoro-benzylamino)-cyclohexanecarboxylic acid ethyl ester
CID 57671224

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1R,4S)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (CID 58339451) is methyl (1R,4S)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,4S)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,4S)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1C(NCc2ccc(F)c(C)c2)[C@H]2CC[C@@H]1C2.
What is the InChIKey of methyl (1R,4S)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QGWGPXCAPKRTFU-SQHUISNBSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-10-7-11(3-6-14(10)18)9-19-16-13-5-4-12(8-13)15(16)17(20)21-2/h3,6-7,12-13,15-16,19H,4-5,8-9H2,1-2H3/t12-,13+,15?,16?/m1/s1.
What are the key properties of methyl (1R,4S)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1R,4S)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58339451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).