tert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate

C16H23FN2O4S — CID 168725219

IUPACtert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1sc(N2CCN(C(=O)OC(C)(C)C)C(C)C2)cc1F
InChIInChI=1S/C16H23FN2O4S/c1-10-9-18(6-7-19(10)15(21)23-16(2,3)4)12-8-11(17)13(24-12)14(20)22-5/h8,10H,6-7,9H2,1-5H3
InChIKeyWUPCQQFXMVNLCJ-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.12
Rot. Bonds2

About tert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate

tert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 168725219) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate
PubChem CID168725219
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Nametert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1sc(N2CCN(C(=O)OC(C)(C)C)C(C)C2)cc1F
InChIInChI=1S/C16H23FN2O4S/c1-10-9-18(6-7-19(10)15(21)23-16(2,3)4)12-8-11(17)13(24-12)14(20)22-5/h8,10H,6-7,9H2,1-5H3
InChIKeyWUPCQQFXMVNLCJ-UHFFFAOYSA-N
XLogP3.12
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate
CID 161065058
3-Fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid
CID 168725257
Methyl 3-fluoro-5-(3-methylpiperidin-1-yl)thiophene-2-carboxylate
CID 169820884
2,2,2-Trifluoroethyl 4-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate
CID 24587007
Methyl 5-(piperazin-1-yl)thiophene-2-carboxylate
CID 122236467
Tert-butyl 4-[(5-methoxycarbonylthiophen-2-yl)carbamoylamino]piperidine-1-carboxylate
CID 25071103
n-Butyl 5-(4-(1,1-dimethylethoxycarbonyl)-piperazin-1-yl)-thiophene-2-carboxylate
CID 54069915
5-{4-[(Tert-butoxy)carbonyl]piperazin-1-yl}thiophene-2-carboxylic acid
CID 54313453
Ethyl 5-(3,4-dimethylpiperazin-1-yl)thiophene-2-carboxylate
CID 57440412
Tert-butyl 4-(5-(methoxycarbonyl)thiophen-2-yl)piperazine-1-carboxylate
CID 57440414
Ethyl 5-(4-methylpiperazin-1-yl)thiophene-2-carboxylate
CID 57440415
Ethyl 5-(3,3-dimethylpiperazin-1-yl)thiophene-2-carboxylate
CID 66589679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate (CID 168725219) is tert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate is COC(=O)c1sc(N2CCN(C(=O)OC(C)(C)C)C(C)C2)cc1F.
What is the InChIKey of tert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is WUPCQQFXMVNLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-10-9-18(6-7-19(10)15(21)23-16(2,3)4)12-8-11(17)13(24-12)14(20)22-5/h8,10H,6-7,9H2,1-5H3.
What are the key properties of tert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluoro-5-methoxycarbonylthiophen-2-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 168725219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).