2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid

C14H18FNO4 — CID 24820151

IUPAC2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C14H18FNO4/c1-9(12(17)18)16(13(19)20-14(2,3)4)11-7-5-6-10(15)8-11/h5-9H,1-4H3,(H,17,18)
InChIKeyOVKPACJSQWDFGE-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.04
Rot. Bonds3

About 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid

2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid (PubChem CID 24820151) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
PubChem CID24820151
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C14H18FNO4/c1-9(12(17)18)16(13(19)20-14(2,3)4)11-7-5-6-10(15)8-11/h5-9H,1-4H3,(H,17,18)
InChIKeyOVKPACJSQWDFGE-UHFFFAOYSA-N
XLogP3.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 140655247
(2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 151402954
(3-fluorophenyl)-propan-2-ylcarbamic acid
CID 57350235
2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoic acid
CID 23450228
2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid
CID 88771555
(2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 121472653
2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid
CID 82317163
tert-butyl N-butan-2-yl-N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 71256566
tert-butyl N-(4-fluorophenyl)-N-(1-oxopropan-2-yl)carbamate
CID 87606141
2-[cyclopenten-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 57367842
(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid
CID 141179478
tert-butyl N-[1-(3-fluorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 116860969

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The IUPAC name of 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid (CID 24820151) is 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid.
What is the SMILES notation for 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The canonical SMILES for 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid is CC(C(=O)O)N(C(=O)OC(C)(C)C)c1cccc(F)c1.
What is the InChIKey of 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The InChIKey is OVKPACJSQWDFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-9(12(17)18)16(13(19)20-14(2,3)4)11-7-5-6-10(15)8-11/h5-9H,1-4H3,(H,17,18).
What are the key properties of 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid has a molecular weight of 283.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid is sourced from PubChem (CID 24820151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).