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

C15H18FNO3 — CID 69135494

IUPAC(1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESC[C@H](c1ccccc1)N1[C@@H]2[C@H](F)[C@@H](C[C@H]2O)[C@H]1C(=O)O
InChIInChI=1S/C15H18FNO3/c1-8(9-5-3-2-4-6-9)17-13(15(19)20)10-7-11(18)14(17)12(10)16/h2-6,8,10-14,18H,7H2,1H3,(H,19,20)/t8-,10-,11-,12-,13+,14+/m1/s1
InChIKeyDQFJDNLHMYBNSU-WGQIVAOGSA-N
MW279.31 g/mol
LogP1.60
Rot. Bonds3

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

(1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 69135494) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID69135494
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESC[C@H](c1ccccc1)N1[C@@H]2[C@H](F)[C@@H](C[C@H]2O)[C@H]1C(=O)O
InChIInChI=1S/C15H18FNO3/c1-8(9-5-3-2-4-6-9)17-13(15(19)20)10-7-11(18)14(17)12(10)16/h2-6,8,10-14,18H,7H2,1H3,(H,19,20)/t8-,10-,11-,12-,13+,14+/m1/s1
InChIKeyDQFJDNLHMYBNSU-WGQIVAOGSA-N
XLogP1.60
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 69135494) is (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is C[C@H](c1ccccc1)N1[C@@H]2[C@H](F)[C@@H](C[C@H]2O)[C@H]1C(=O)O.
What is the InChIKey of (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is DQFJDNLHMYBNSU-WGQIVAOGSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-8(9-5-3-2-4-6-9)17-13(15(19)20)10-7-11(18)14(17)12(10)16/h2-6,8,10-14,18H,7H2,1H3,(H,19,20)/t8-,10-,11-,12-,13+,14+/m1/s1.
What are the key properties of (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
(1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 279.31 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 69135494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).