2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C19H28FNO3 — CID 67784339

IUPAC2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@H](O)C2.NC(F)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H18O.C9H10FNO2/c1-9(2)7-4-5-10(9,3)8(11)6-7;10-9(11,8(12)13)6-7-4-2-1-3-5-7/h7-8,11H,4-6H2,1-3H3;1-5H,6,11H2,(H,12,13)/t7-,8+,10-;/m1./s1
InChIKeyRFJSQPCVPYHYPG-JUHCGIOYSA-N
MW337.44 g/mol
LogP3.13
Rot. Bonds3

About 2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 67784339) has the molecular formula C19H28FNO3 and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID67784339
Molecular FormulaC19H28FNO3
Molecular Weight337.44 g/mol
Exact Mass337.21
IUPAC Name2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@H](O)C2.NC(F)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H18O.C9H10FNO2/c1-9(2)7-4-5-10(9,3)8(11)6-7;10-9(11,8(12)13)6-7-4-2-1-3-5-7/h7-8,11H,4-6H2,1-3H3;1-5H,6,11H2,(H,12,13)/t7-,8+,10-;/m1./s1
InChIKeyRFJSQPCVPYHYPG-JUHCGIOYSA-N
XLogP3.13
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 67784339) is 2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@]1(C)[C@@H](O)C2.NC(F)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is RFJSQPCVPYHYPG-JUHCGIOYSA-N. The full InChI is InChI=1S/C10H18O.C9H10FNO2/c1-9(2)7-4-5-10(9,3)8(11)6-7;10-9(11,8(12)13)6-7-4-2-1-3-5-7/h7-8,11H,4-6H2,1-3H3;1-5H,6,11H2,(H,12,13)/t7-,8+,10-;/m1./s1.
What are the key properties of 2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 337.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 67784339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).