4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid

C15H20FNO4 — CID 117478859

IUPAC4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(CCCC(=O)O)ccc1F
InChIInChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-12-9-10(7-8-11(12)16)5-4-6-13(18)19/h7-9H,4-6H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyYHPDRMAFHHMKPO-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.58
Rot. Bonds5

About 4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid

4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid (PubChem CID 117478859) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
PubChem CID117478859
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(CCCC(=O)O)ccc1F
InChIInChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-12-9-10(7-8-11(12)16)5-4-6-13(18)19/h7-9H,4-6H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyYHPDRMAFHHMKPO-UHFFFAOYSA-N
XLogP3.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117108437
tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate
CID 117453895
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate
CID 117421608
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[5-(3-aminopropyl)-2-methoxyphenyl]carbamate
CID 117450332
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117455185
tert-butyl N-[2-fluoro-5-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamate
CID 78885273
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate
CID 87903396
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid?
The IUPAC name of 4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid (CID 117478859) is 4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid is CC(C)(C)OC(=O)Nc1cc(CCCC(=O)O)ccc1F.
What is the InChIKey of 4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid?
The InChIKey is YHPDRMAFHHMKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-12-9-10(7-8-11(12)16)5-4-6-13(18)19/h7-9H,4-6H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid?
4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid has a molecular weight of 297.33 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid is sourced from PubChem (CID 117478859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).