3-fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid

C15H21FN2O4S — CID 168725257

IUPAC3-fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid
SMILESCC1CN(c2cc(F)c(C(=O)O)s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21FN2O4S/c1-9-8-17(11-7-10(16)12(23-11)13(19)20)5-6-18(9)14(21)22-15(2,3)4/h7,9H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyJNNFBJOVDAXYCN-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.03
Rot. Bonds2

About 3-fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid

3-fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid (PubChem CID 168725257) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid
PubChem CID168725257
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name3-fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid
SMILESCC1CN(c2cc(F)c(C(=O)O)s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21FN2O4S/c1-9-8-17(11-7-10(16)12(23-11)13(19)20)5-6-18(9)14(21)22-15(2,3)4/h7,9H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyJNNFBJOVDAXYCN-UHFFFAOYSA-N
XLogP3.03
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

Tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate
CID 161065058
Tert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate
CID 168725219
3-Fluoro-5-(3-methylpiperidin-1-yl)thiophene-2-carboxylic acid
CID 169820891
5-[4-(2-Fluorophenyl)piperazin-1-yl]thiophene-2-carboxylic acid
CID 64365062
5-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylic acid
CID 64365073
5-[Propan-2-yl(2,2,2-trifluoroethyl)amino]thiophene-2-carboxylic acid
CID 64365470
5-[4-(4-Fluorophenyl)piperazin-1-yl]thiophene-2-carboxylic acid
CID 64366662
5-[4-(2,2,2-Trifluoroacetyl)piperazin-1-yl]thiophene-2-carboxylic acid
CID 165934568
5-(4-Methylpiperazin-1-yl)thiophene-2-carboxylic acid
CID 4739093
5-{[(Tert-butoxy)carbonyl](methyl)amino}thiophene-2-carboxylic acid
CID 15079360
5-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid
CID 54048519
n-Butyl 5-(4-(1,1-dimethylethoxycarbonyl)-piperazin-1-yl)-thiophene-2-carboxylate
CID 54069915

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid (CID 168725257) is 3-fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid is CC1CN(c2cc(F)c(C(=O)O)s2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 3-fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid?
The InChIKey is JNNFBJOVDAXYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-9-8-17(11-7-10(16)12(23-11)13(19)20)5-6-18(9)14(21)22-15(2,3)4/h7,9H,5-6,8H2,1-4H3,(H,19,20).
What are the key properties of 3-fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid?
3-fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 168725257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).