2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid

C16H20F2N2O4 — CID 135346608

IUPAC2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(=O)O)c(F)cc2F)CC1
InChIInChI=1S/C16H20F2N2O4/c1-16(2,3)24-15(23)20-6-4-19(5-7-20)13-8-10(14(21)22)11(17)9-12(13)18/h8-9H,4-7H2,1-3H3,(H,21,22)
InChIKeyIPDKCXSBHJQUNQ-UHFFFAOYSA-N
MW342.34 g/mol
LogP2.72
Rot. Bonds2

About 2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid

2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid (PubChem CID 135346608) has the molecular formula C16H20F2N2O4 and a molecular weight of 342.34 g/mol. Its IUPAC name is 2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
PubChem CID135346608
Molecular FormulaC16H20F2N2O4
Molecular Weight342.34 g/mol
Exact Mass342.14
IUPAC Name2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(=O)O)c(F)cc2F)CC1
InChIInChI=1S/C16H20F2N2O4/c1-16(2,3)24-15(23)20-6-4-19(5-7-20)13-8-10(14(21)22)11(17)9-12(13)18/h8-9H,4-7H2,1-3H3,(H,21,22)
InChIKeyIPDKCXSBHJQUNQ-UHFFFAOYSA-N
XLogP2.72
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
CID 146468049
tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate
CID 146551002
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate
CID 22272977
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 20785651
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate
CID 86725376

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid (CID 135346608) is 2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid is CC(C)(C)OC(=O)N1CCN(c2cc(C(=O)O)c(F)cc2F)CC1.
What is the InChIKey of 2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The InChIKey is IPDKCXSBHJQUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O4/c1-16(2,3)24-15(23)20-6-4-19(5-7-20)13-8-10(14(21)22)11(17)9-12(13)18/h8-9H,4-7H2,1-3H3,(H,21,22).
What are the key properties of 2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid has a molecular weight of 342.34 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 135346608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).