2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid

C14H17F2NO3 — CID 62785439

IUPAC2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid
SMILESCC(CCOc1cc(F)cc(F)c1)(NC1CC1)C(=O)O
InChIInChI=1S/C14H17F2NO3/c1-14(13(18)19,17-11-2-3-11)4-5-20-12-7-9(15)6-10(16)8-12/h6-8,11,17H,2-5H2,1H3,(H,18,19)
InChIKeyDTIOKZVZXKBJTD-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.33
Rot. Bonds7

About 2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid

2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid (PubChem CID 62785439) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid
PubChem CID62785439
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid
SMILESCC(CCOc1cc(F)cc(F)c1)(NC1CC1)C(=O)O
InChIInChI=1S/C14H17F2NO3/c1-14(13(18)19,17-11-2-3-11)4-5-20-12-7-9(15)6-10(16)8-12/h6-8,11,17H,2-5H2,1H3,(H,18,19)
InChIKeyDTIOKZVZXKBJTD-UHFFFAOYSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid?
The IUPAC name of 2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid (CID 62785439) is 2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid is CC(CCOc1cc(F)cc(F)c1)(NC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid?
The InChIKey is DTIOKZVZXKBJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-14(13(18)19,17-11-2-3-11)4-5-20-12-7-9(15)6-10(16)8-12/h6-8,11,17H,2-5H2,1H3,(H,18,19).
What are the key properties of 2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid?
2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid is sourced from PubChem (CID 62785439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).