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

C21H33FN2O3S — CID 137373119

IUPACtert-butyl 4-[2-[(5-fluorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate
SMILESCC(C)CC(CC1CCN(C(=O)OC(C)(C)C)CC1)NC(=O)c1ccc(F)s1
InChIInChI=1S/C21H33FN2O3S/c1-14(2)12-16(23-19(25)17-6-7-18(22)28-17)13-15-8-10-24(11-9-15)20(26)27-21(3,4)5/h6-7,14-16H,8-13H2,1-5H3,(H,23,25)
InChIKeyLOZFAKRYGUXKLY-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.07
Rot. Bonds6

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

tert-butyl 4-[2-[(5-fluorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate (PubChem CID 137373119) has the molecular formula C21H33FN2O3S and a molecular weight of 412.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[(5-fluorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(5-fluorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate
PubChem CID137373119
Molecular FormulaC21H33FN2O3S
Molecular Weight412.57 g/mol
Exact Mass412.22
IUPAC Nametert-butyl 4-[2-[(5-fluorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate
SMILESCC(C)CC(CC1CCN(C(=O)OC(C)(C)C)CC1)NC(=O)c1ccc(F)s1
InChIInChI=1S/C21H33FN2O3S/c1-14(2)12-16(23-19(25)17-6-7-18(22)28-17)13-15-8-10-24(11-9-15)20(26)27-21(3,4)5/h6-7,14-16H,8-13H2,1-5H3,(H,23,25)
InChIKeyLOZFAKRYGUXKLY-UHFFFAOYSA-N
XLogP5.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.07
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-[(5-fluorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(5-fluorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate (CID 137373119) is tert-butyl 4-[2-[(5-fluorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(5-fluorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(5-fluorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate is CC(C)CC(CC1CCN(C(=O)OC(C)(C)C)CC1)NC(=O)c1ccc(F)s1.
What is the InChIKey of tert-butyl 4-[2-[(5-fluorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate?
The InChIKey is LOZFAKRYGUXKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN2O3S/c1-14(2)12-16(23-19(25)17-6-7-18(22)28-17)13-15-8-10-24(11-9-15)20(26)27-21(3,4)5/h6-7,14-16H,8-13H2,1-5H3,(H,23,25).
What are the key properties of tert-butyl 4-[2-[(5-fluorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(5-fluorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate has a molecular weight of 412.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(5-fluorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate is sourced from PubChem (CID 137373119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).