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

C17H22FNO2 — CID 58000158

IUPACethyl (1R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C(NCc2ccc(F)cc2)[C@H]2CC[C@@H]1C2
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/t12-,13+,15?,16?/m1/s1
InChIKeyBWNBLTBSYWNALX-SQHUISNBSA-N
MW291.37 g/mol
LogP2.89
Rot. Bonds5

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

ethyl (1R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58000158) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is ethyl (1R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58000158
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Nameethyl (1R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C(NCc2ccc(F)cc2)[C@H]2CC[C@@H]1C2
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/t12-,13+,15?,16?/m1/s1
InChIKeyBWNBLTBSYWNALX-SQHUISNBSA-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

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Related Compounds

[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4167932
Ethyl 3-(4-fluorophenyl)-3-(octylamino)propanoate
CID 16078853
ethyl (2R,3S,4R)-3-fluoro-2,4-diphenylpyrrolidine-3-carboxylate
CID 134941635
methyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate
CID 162405342
(1S,2S)-Ethyl 2-((S)-1-phenylethyl amino)cyclohexanecarboxylate
CID 11109723
Benzyl 3-(1-methoxypropan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 119052387
Ethyl (1)-7-(((4-fluorophenyl)methyl)amino)-8-methylnonan-1-oate
CID 14418001
Ethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate
CID 21319318
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (CID 58000158) is ethyl (1R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)C1C(NCc2ccc(F)cc2)[C@H]2CC[C@@H]1C2.
What is the InChIKey of ethyl (1R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BWNBLTBSYWNALX-SQHUISNBSA-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/t12-,13+,15?,16?/m1/s1.
What are the key properties of ethyl (1R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,4S)-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 (1R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58000158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).