tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate

C17H25NO3S — CID 102567607

IUPACtert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1CC(=O)c1cccs1
InChIInChI=1S/C17H25NO3S/c1-17(2,3)21-16(20)18-10-6-4-5-8-13(18)12-14(19)15-9-7-11-22-15/h7,9,11,13H,4-6,8,10,12H2,1-3H3
InChIKeyUMPAKIRJTKDBBV-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.50
Rot. Bonds3

About tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate

tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate (PubChem CID 102567607) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate
PubChem CID102567607
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Nametert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1CC(=O)c1cccs1
InChIInChI=1S/C17H25NO3S/c1-17(2,3)21-16(20)18-10-6-4-5-8-13(18)12-14(19)15-9-7-11-22-15/h7,9,11,13H,4-6,8,10,12H2,1-3H3
InChIKeyUMPAKIRJTKDBBV-UHFFFAOYSA-N
XLogP4.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[[(2-oxo-2-thiophen-2-ylethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97172768
tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate
CID 104865992
tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate
CID 104892458
tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
CID 97172674
tert-butyl (2R)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
CID 97172673
tert-butyl 2-(2-oxo-2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 103724076
tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate
CID 96581062
tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate
CID 103747646
tert-butyl 2-(2-oxo-2-pyridin-3-ylethyl)azepane-1-carboxylate
CID 103724108
tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate
CID 114058413
tert-butyl (2S)-2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]piperidine-1-carboxylate
CID 97175703
tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate (CID 102567607) is tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCC1CC(=O)c1cccs1.
What is the InChIKey of tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate?
The InChIKey is UMPAKIRJTKDBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-17(2,3)21-16(20)18-10-6-4-5-8-13(18)12-14(19)15-9-7-11-22-15/h7,9,11,13H,4-6,8,10,12H2,1-3H3.
What are the key properties of tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate?
tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate has a molecular weight of 323.46 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate is sourced from PubChem (CID 102567607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).