methyl (5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-1-ene-2-carboxylate

C16H18FNO2 — CID 68637436

IUPACmethyl (5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-1-ene-2-carboxylate
SMILESCOC(=O)C1=C2CC[C@@H](CC1c1ccc(F)cc1)N2C
InChIInChI=1S/C16H18FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13?/m0/s1
InChIKeyOTVQPXDMVMVEAY-UEWDXFNNSA-N
MW275.32 g/mol
LogP2.83
Rot. Bonds2

About methyl (5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-1-ene-2-carboxylate

methyl (5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-1-ene-2-carboxylate (PubChem CID 68637436) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is methyl (5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-1-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-1-ene-2-carboxylate
PubChem CID68637436
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Namemethyl (5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-1-ene-2-carboxylate
SMILESCOC(=O)C1=C2CC[C@@H](CC1c1ccc(F)cc1)N2C
InChIInChI=1S/C16H18FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13?/m0/s1
InChIKeyOTVQPXDMVMVEAY-UEWDXFNNSA-N
XLogP2.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-1-ene-2-carboxylate?
The IUPAC name of methyl (5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-1-ene-2-carboxylate (CID 68637436) is methyl (5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-1-ene-2-carboxylate.
What is the SMILES notation for methyl (5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-1-ene-2-carboxylate?
The canonical SMILES for methyl (5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-1-ene-2-carboxylate is COC(=O)C1=C2CC[C@@H](CC1c1ccc(F)cc1)N2C.
What is the InChIKey of methyl (5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-1-ene-2-carboxylate?
The InChIKey is OTVQPXDMVMVEAY-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of methyl (5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-1-ene-2-carboxylate?
methyl (5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-1-ene-2-carboxylate has a molecular weight of 275.32 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-1-ene-2-carboxylate is sourced from PubChem (CID 68637436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).