tert-butyl 2-[(4-fluoro-1-benzothiophen-2-yl)carbamoyl]piperidine-1-carboxylate

C19H23FN2O3S — CID 91359951

IUPACtert-butyl 2-[(4-fluoro-1-benzothiophen-2-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)Nc1cc2c(F)cccc2s1
InChIInChI=1S/C19H23FN2O3S/c1-19(2,3)25-18(24)22-10-5-4-8-14(22)17(23)21-16-11-12-13(20)7-6-9-15(12)26-16/h6-7,9,11,14H,4-5,8,10H2,1-3H3,(H,21,23)
InChIKeyISHLIGLHFSGOMT-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.77
Rot. Bonds2

About tert-butyl 2-[(4-fluoro-1-benzothiophen-2-yl)carbamoyl]piperidine-1-carboxylate

tert-butyl 2-[(4-fluoro-1-benzothiophen-2-yl)carbamoyl]piperidine-1-carboxylate (PubChem CID 91359951) has the molecular formula C19H23FN2O3S and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl 2-[(4-fluoro-1-benzothiophen-2-yl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-fluoro-1-benzothiophen-2-yl)carbamoyl]piperidine-1-carboxylate
PubChem CID91359951
Molecular FormulaC19H23FN2O3S
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Nametert-butyl 2-[(4-fluoro-1-benzothiophen-2-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)Nc1cc2c(F)cccc2s1
InChIInChI=1S/C19H23FN2O3S/c1-19(2,3)25-18(24)22-10-5-4-8-14(22)17(23)21-16-11-12-13(20)7-6-9-15(12)26-16/h6-7,9,11,14H,4-5,8,10H2,1-3H3,(H,21,23)
InChIKeyISHLIGLHFSGOMT-UHFFFAOYSA-N
XLogP4.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-fluoro-1-benzothiophen-2-yl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-fluoro-1-benzothiophen-2-yl)carbamoyl]piperidine-1-carboxylate (CID 91359951) is tert-butyl 2-[(4-fluoro-1-benzothiophen-2-yl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-fluoro-1-benzothiophen-2-yl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-fluoro-1-benzothiophen-2-yl)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(=O)Nc1cc2c(F)cccc2s1.
What is the InChIKey of tert-butyl 2-[(4-fluoro-1-benzothiophen-2-yl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is ISHLIGLHFSGOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O3S/c1-19(2,3)25-18(24)22-10-5-4-8-14(22)17(23)21-16-11-12-13(20)7-6-9-15(12)26-16/h6-7,9,11,14H,4-5,8,10H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 2-[(4-fluoro-1-benzothiophen-2-yl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 2-[(4-fluoro-1-benzothiophen-2-yl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-fluoro-1-benzothiophen-2-yl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 91359951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).