tert-butyl 4-[2-cyclopentyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate

C22H33FN2O3S — CID 137373161

IUPACtert-butyl 4-[2-cyclopentyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(NC(=O)c2ccc(F)s2)C2CCCC2)CC1
InChIInChI=1S/C22H33FN2O3S/c1-22(2,3)28-21(27)25-12-10-15(11-13-25)14-17(16-6-4-5-7-16)24-20(26)18-8-9-19(23)29-18/h8-9,15-17H,4-7,10-14H2,1-3H3,(H,24,26)
InChIKeyINDKCQWWIRCPJU-UHFFFAOYSA-N
MW424.58 g/mol
LogP5.21
Rot. Bonds5

About tert-butyl 4-[2-cyclopentyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-cyclopentyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate (PubChem CID 137373161) has the molecular formula C22H33FN2O3S and a molecular weight of 424.58 g/mol. Its IUPAC name is tert-butyl 4-[2-cyclopentyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyclopentyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
PubChem CID137373161
Molecular FormulaC22H33FN2O3S
Molecular Weight424.58 g/mol
Exact Mass424.22
IUPAC Nametert-butyl 4-[2-cyclopentyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(NC(=O)c2ccc(F)s2)C2CCCC2)CC1
InChIInChI=1S/C22H33FN2O3S/c1-22(2,3)28-21(27)25-12-10-15(11-13-25)14-17(16-6-4-5-7-16)24-20(26)18-8-9-19(23)29-18/h8-9,15-17H,4-7,10-14H2,1-3H3,(H,24,26)
InChIKeyINDKCQWWIRCPJU-UHFFFAOYSA-N
XLogP5.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyclopentyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyclopentyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate (CID 137373161) is tert-butyl 4-[2-cyclopentyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyclopentyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyclopentyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(NC(=O)c2ccc(F)s2)C2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-cyclopentyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate?
The InChIKey is INDKCQWWIRCPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O3S/c1-22(2,3)28-21(27)25-12-10-15(11-13-25)14-17(16-6-4-5-7-16)24-20(26)18-8-9-19(23)29-18/h8-9,15-17H,4-7,10-14H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 4-[2-cyclopentyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-cyclopentyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate has a molecular weight of 424.58 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyclopentyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 137373161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).