methyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C16H20FNO3 — CID 69427299

IUPACmethyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2[C@H](O)CC(C[C@H]1c1ccc(F)cc1)N2C
InChIInChI=1S/C16H20FNO3/c1-18-11-7-12(9-3-5-10(17)6-4-9)14(16(20)21-2)15(18)13(19)8-11/h3-6,11-15,19H,7-8H2,1-2H3/t11?,12-,13+,14-,15?/m0/s1
InChIKeyBUQAUHAWFXKDNS-BSMMKNRVSA-N
MW293.34 g/mol
LogP1.54
Rot. Bonds2

About methyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 69427299) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID69427299
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Namemethyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2[C@H](O)CC(C[C@H]1c1ccc(F)cc1)N2C
InChIInChI=1S/C16H20FNO3/c1-18-11-7-12(9-3-5-10(17)6-4-9)14(16(20)21-2)15(18)13(19)8-11/h3-6,11-15,19H,7-8H2,1-2H3/t11?,12-,13+,14-,15?/m0/s1
InChIKeyBUQAUHAWFXKDNS-BSMMKNRVSA-N
XLogP1.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 69427299) is methyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2[C@H](O)CC(C[C@H]1c1ccc(F)cc1)N2C.
What is the InChIKey of methyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is BUQAUHAWFXKDNS-BSMMKNRVSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-18-11-7-12(9-3-5-10(17)6-4-9)14(16(20)21-2)15(18)13(19)8-11/h3-6,11-15,19H,7-8H2,1-2H3/t11?,12-,13+,14-,15?/m0/s1.
What are the key properties of methyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 69427299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).