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

C16H20FNO2 — CID 58339516

IUPACmethyl (1R,2S,3R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NCc1ccc(F)cc1
InChIInChI=1S/C16H20FNO2/c1-20-16(19)14-11-4-5-12(8-11)15(14)18-9-10-2-6-13(17)7-3-10/h2-3,6-7,11-12,14-15,18H,4-5,8-9H2,1H3/t11-,12+,14+,15-/m1/s1
InChIKeyFCHOBAOTRCIGJJ-PAPYEOQZSA-N
MW277.34 g/mol
LogP2.50
Rot. Bonds4

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

methyl (1R,2S,3R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58339516) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is methyl (1R,2S,3R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58339516
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Namemethyl (1R,2S,3R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NCc1ccc(F)cc1
InChIInChI=1S/C16H20FNO2/c1-20-16(19)14-11-4-5-12(8-11)15(14)18-9-10-2-6-13(17)7-3-10/h2-3,6-7,11-12,14-15,18H,4-5,8-9H2,1H3/t11-,12+,14+,15-/m1/s1
InChIKeyFCHOBAOTRCIGJJ-PAPYEOQZSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2S,3R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (CID 58339516) is methyl (1R,2S,3R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NCc1ccc(F)cc1.
What is the InChIKey of methyl (1R,2S,3R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FCHOBAOTRCIGJJ-PAPYEOQZSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-20-16(19)14-11-4-5-12(8-11)15(14)18-9-10-2-6-13(17)7-3-10/h2-3,6-7,11-12,14-15,18H,4-5,8-9H2,1H3/t11-,12+,14+,15-/m1/s1.
What are the key properties of methyl (1R,2S,3R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1R,2S,3R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 277.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,4S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58339516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).