2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid

C15H19F2NO3 — CID 64720679

IUPAC2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid
SMILESCC(CC(C)(NC1CC1)C(=O)O)Oc1ccc(F)c(F)c1
InChIInChI=1S/C15H19F2NO3/c1-9(21-11-5-6-12(16)13(17)7-11)8-15(2,14(19)20)18-10-3-4-10/h5-7,9-10,18H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyGHRGLWOEEMJTKF-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.72
Rot. Bonds7

About 2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid

2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid (PubChem CID 64720679) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid
PubChem CID64720679
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid
SMILESCC(CC(C)(NC1CC1)C(=O)O)Oc1ccc(F)c(F)c1
InChIInChI=1S/C15H19F2NO3/c1-9(21-11-5-6-12(16)13(17)7-11)8-15(2,14(19)20)18-10-3-4-10/h5-7,9-10,18H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyGHRGLWOEEMJTKF-UHFFFAOYSA-N
XLogP2.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-4-(3-fluoro-phenoxymethyl)-pyrrolidine-2-carboxylic acid
CID 10376960
(2S,4S)-4-phenoxypyrrolidine-2-carboxylic Acid
CID 11160066
(2S,4S)-4-(3-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54587697
(2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid
CID 54584746
(2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid hydrochloride
CID 137935700
Methyl 4-(2-fluorophenoxy)pyrrolidine-2-carboxylate hydrochloride
CID 76145215
4-Phenoxy-proline
CID 54289839
n-[(4-Fluorophenoxy)acetyl]leucine
CID 235064
(2S,4S)-4-[(2,3-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid
CID 9992608
(2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid
CID 10332669
(4S)-4-(4-Fluorophenoxy)-L-proline
CID 12849525
Methyl 4-(4-fluorophenoxy)pyrrolidine-2-carboxylate
CID 14127405

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid?
The IUPAC name of 2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid (CID 64720679) is 2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid is CC(CC(C)(NC1CC1)C(=O)O)Oc1ccc(F)c(F)c1.
What is the InChIKey of 2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid?
The InChIKey is GHRGLWOEEMJTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-9(21-11-5-6-12(16)13(17)7-11)8-15(2,14(19)20)18-10-3-4-10/h5-7,9-10,18H,3-4,8H2,1-2H3,(H,19,20).
What are the key properties of 2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid?
2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid has a molecular weight of 299.32 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid is sourced from PubChem (CID 64720679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).