2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid

C16H21FN2O4 — CID 66765352

IUPAC2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(C(=O)O)c2F)CC1
InChIInChI=1S/C16H21FN2O4/c1-16(2,3)23-15(22)19-9-7-18(8-10-19)12-6-4-5-11(13(12)17)14(20)21/h4-6H,7-10H2,1-3H3,(H,20,21)
InChIKeyQQTXJSDMKSZRBM-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.58
Rot. Bonds2

About 2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid

2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid (PubChem CID 66765352) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
PubChem CID66765352
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(C(=O)O)c2F)CC1
InChIInChI=1S/C16H21FN2O4/c1-16(2,3)23-15(22)19-9-7-18(8-10-19)12-6-4-5-11(13(12)17)14(20)21/h4-6H,7-10H2,1-3H3,(H,20,21)
InChIKeyQQTXJSDMKSZRBM-UHFFFAOYSA-N
XLogP2.58
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid (CID 66765352) is 2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid is CC(C)(C)OC(=O)N1CCN(c2cccc(C(=O)O)c2F)CC1.
What is the InChIKey of 2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The InChIKey is QQTXJSDMKSZRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-16(2,3)23-15(22)19-9-7-18(8-10-19)12-6-4-5-11(13(12)17)14(20)21/h4-6H,7-10H2,1-3H3,(H,20,21).
What are the key properties of 2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid has a molecular weight of 324.35 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 66765352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).