2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid

C16H22FNO3 — CID 102983623

IUPAC2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid
SMILESCc1ccc(F)cc1OCC(NC(C)C)(C(=O)O)C1CC1
InChIInChI=1S/C16H22FNO3/c1-10(2)18-16(15(19)20,12-5-6-12)9-21-14-8-13(17)7-4-11(14)3/h4,7-8,10,12,18H,5-6,9H2,1-3H3,(H,19,20)
InChIKeyROYWYJSBCZWCTC-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.74
Rot. Bonds7

About 2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid

2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid (PubChem CID 102983623) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid
PubChem CID102983623
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid
SMILESCc1ccc(F)cc1OCC(NC(C)C)(C(=O)O)C1CC1
InChIInChI=1S/C16H22FNO3/c1-10(2)18-16(15(19)20,12-5-6-12)9-21-14-8-13(17)7-4-11(14)3/h4,7-8,10,12,18H,5-6,9H2,1-3H3,(H,19,20)
InChIKeyROYWYJSBCZWCTC-UHFFFAOYSA-N
XLogP2.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-3-(2,6-dimethylphenoxy)-2-(propan-2-ylamino)propanoic acid
CID 63918609
methyl 2-cyclopropyl-2-(ethylamino)-3-(5-fluoro-2-methylphenoxy)propanoate
CID 102983960
2-cyclopropyl-3-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)propanamide
CID 63920376
2-cyclopropyl-2-(cyclopropylamino)-3-(2-methylphenoxy)propanoic acid
CID 63919213
3-(2,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 63272894
2-cyclopropyl-2-(methylamino)-3-(2-methyl-5-propan-2-ylphenoxy)propanamide
CID 63920114
2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propylamino)propan-1-ol
CID 102988099
3-(2-cyclobutylethoxy)-2-cyclopropyl-2-(propan-2-ylamino)propanoic acid
CID 114157863
2-cyclopropyl-3-(3,4-difluorophenoxy)-2-(propan-2-ylamino)propanamide
CID 63920985
2-cyclopropyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propan-2-ylamino)propanoic acid
CID 115942578
2-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanoic acid
CID 63919147
2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid
CID 63921033

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid (CID 102983623) is 2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid is Cc1ccc(F)cc1OCC(NC(C)C)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid?
The InChIKey is ROYWYJSBCZWCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-10(2)18-16(15(19)20,12-5-6-12)9-21-14-8-13(17)7-4-11(14)3/h4,7-8,10,12,18H,5-6,9H2,1-3H3,(H,19,20).
What are the key properties of 2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid?
2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 295.35 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 102983623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).