tert-butyl 4-[(5-bromo-3-fluorothiophene-2-carbonyl)amino]-2-methylpiperidine-1-carboxylate

C16H22BrFN2O3S — CID 156845140

IUPACtert-butyl 4-[(5-bromo-3-fluorothiophene-2-carbonyl)amino]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(NC(=O)c2sc(Br)cc2F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrFN2O3S/c1-9-7-10(5-6-20(9)15(22)23-16(2,3)4)19-14(21)13-11(18)8-12(17)24-13/h8-10H,5-7H2,1-4H3,(H,19,21)
InChIKeyQSWZJQIZJMUYCR-UHFFFAOYSA-N
MW421.33 g/mol
LogP4.17
Rot. Bonds2

About tert-butyl 4-[(5-bromo-3-fluorothiophene-2-carbonyl)amino]-2-methylpiperidine-1-carboxylate

tert-butyl 4-[(5-bromo-3-fluorothiophene-2-carbonyl)amino]-2-methylpiperidine-1-carboxylate (PubChem CID 156845140) has the molecular formula C16H22BrFN2O3S and a molecular weight of 421.33 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-3-fluorothiophene-2-carbonyl)amino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromo-3-fluorothiophene-2-carbonyl)amino]-2-methylpiperidine-1-carboxylate
PubChem CID156845140
Molecular FormulaC16H22BrFN2O3S
Molecular Weight421.33 g/mol
Exact Mass420.05
IUPAC Nametert-butyl 4-[(5-bromo-3-fluorothiophene-2-carbonyl)amino]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(NC(=O)c2sc(Br)cc2F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrFN2O3S/c1-9-7-10(5-6-20(9)15(22)23-16(2,3)4)19-14(21)13-11(18)8-12(17)24-13/h8-10H,5-7H2,1-4H3,(H,19,21)
InChIKeyQSWZJQIZJMUYCR-UHFFFAOYSA-N
XLogP4.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-bromo-3-fluorothiophene-2-carbonyl)amino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-bromo-3-fluorothiophene-2-carbonyl)amino]-2-methylpiperidine-1-carboxylate (CID 156845140) is tert-butyl 4-[(5-bromo-3-fluorothiophene-2-carbonyl)amino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-bromo-3-fluorothiophene-2-carbonyl)amino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-bromo-3-fluorothiophene-2-carbonyl)amino]-2-methylpiperidine-1-carboxylate is CC1CC(NC(=O)c2sc(Br)cc2F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(5-bromo-3-fluorothiophene-2-carbonyl)amino]-2-methylpiperidine-1-carboxylate?
The InChIKey is QSWZJQIZJMUYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O3S/c1-9-7-10(5-6-20(9)15(22)23-16(2,3)4)19-14(21)13-11(18)8-12(17)24-13/h8-10H,5-7H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl 4-[(5-bromo-3-fluorothiophene-2-carbonyl)amino]-2-methylpiperidine-1-carboxylate?
tert-butyl 4-[(5-bromo-3-fluorothiophene-2-carbonyl)amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 421.33 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-bromo-3-fluorothiophene-2-carbonyl)amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 156845140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).