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

C17H22FNO2 — CID 67683763

IUPACmethyl (1S,4R)-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?/m0/s1
InChIKeyQGWGPXCAPKRTFU-LOCSVTFISA-N
MW291.37 g/mol
LogP2.81
Rot. Bonds4

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

methyl (1S,4R)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 67683763) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl (1S,4R)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID67683763
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Namemethyl (1S,4R)-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?/m0/s1
InChIKeyQGWGPXCAPKRTFU-LOCSVTFISA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,4R)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (CID 67683763) is methyl (1S,4R)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,4R)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,4R)-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 (1S,4R)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QGWGPXCAPKRTFU-LOCSVTFISA-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?/m0/s1.
What are the key properties of methyl (1S,4R)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,4R)-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 (1S,4R)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 67683763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).