tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate

C17H25NO4 — CID 103747646

IUPACtert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1CC(=O)c1ccoc1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-9-6-4-5-7-14(18)11-15(19)13-8-10-21-12-13/h8,10,12,14H,4-7,9,11H2,1-3H3
InChIKeyQJLDQEBMEYLVLB-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate

tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate (PubChem CID 103747646) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate
PubChem CID103747646
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1CC(=O)c1ccoc1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-9-6-4-5-7-14(18)11-15(19)13-8-10-21-12-13/h8,10,12,14H,4-7,9,11H2,1-3H3
InChIKeyQJLDQEBMEYLVLB-UHFFFAOYSA-N
XLogP4.03
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(2-oxo-2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 103724076
tert-butyl 2-(2-oxo-2-pyridin-3-ylethyl)azepane-1-carboxylate
CID 103724108
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate
CID 114058413
tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724026
tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate
CID 114239633
tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate
CID 102567607
tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate
CID 96581062
tert-butyl 2-(2-cyclopropyl-2-oxoethyl)piperidine-1-carboxylate
CID 79536550
tert-butyl 2-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]azepane-1-carboxylate
CID 104865992
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl 2-(aminomethyl)azepane-1-carboxylate
CID 44607628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate (CID 103747646) is tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCC1CC(=O)c1ccoc1.
What is the InChIKey of tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate?
The InChIKey is QJLDQEBMEYLVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-9-6-4-5-7-14(18)11-15(19)13-8-10-21-12-13/h8,10,12,14H,4-7,9,11H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate?
tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 4.03, 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-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate is sourced from PubChem (CID 103747646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).