methyl (3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate

C16H20FNO3 — CID 175379414

IUPACmethyl (3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H](O)C([C@H]2F)N1C(C)c1ccccc1
InChIInChI=1S/C16H20FNO3/c1-9(10-6-4-3-5-7-10)18-14(16(20)21-2)11-8-12(19)15(18)13(11)17/h3-7,9,11-15,19H,8H2,1-2H3/t9?,11-,12-,13+,14+,15?/m1/s1
InChIKeyRKSBENNGUMMGQE-AWWLUNAISA-N
MW293.34 g/mol
LogP1.69
Rot. Bonds3

About methyl (3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate

methyl (3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 175379414) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl (3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID175379414
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Namemethyl (3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H](O)C([C@H]2F)N1C(C)c1ccccc1
InChIInChI=1S/C16H20FNO3/c1-9(10-6-4-3-5-7-10)18-14(16(20)21-2)11-8-12(19)15(18)13(11)17/h3-7,9,11-15,19H,8H2,1-2H3/t9?,11-,12-,13+,14+,15?/m1/s1
InChIKeyRKSBENNGUMMGQE-AWWLUNAISA-N
XLogP1.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of methyl (3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 175379414) is methyl (3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for methyl (3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for methyl (3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate is COC(=O)[C@@H]1[C@@H]2C[C@@H](O)C([C@H]2F)N1C(C)c1ccccc1.
What is the InChIKey of methyl (3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is RKSBENNGUMMGQE-AWWLUNAISA-N. The full InChI is InChI=1S/C16H20FNO3/c1-9(10-6-4-3-5-7-10)18-14(16(20)21-2)11-8-12(19)15(18)13(11)17/h3-7,9,11-15,19H,8H2,1-2H3/t9?,11-,12-,13+,14+,15?/m1/s1.
What are the key properties of methyl (3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
methyl (3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 175379414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).