tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate

C19H25F2NO3 — CID 114058413

IUPACtert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1CC(=O)c1cccc(F)c1F
InChIInChI=1S/C19H25F2NO3/c1-19(2,3)25-18(24)22-11-6-4-5-8-13(22)12-16(23)14-9-7-10-15(20)17(14)21/h7,9-10,13H,4-6,8,11-12H2,1-3H3
InChIKeyDPCWNIOEBHBQSS-UHFFFAOYSA-N
MW353.41 g/mol
LogP4.72
Rot. Bonds3

About tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate

tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate (PubChem CID 114058413) has the molecular formula C19H25F2NO3 and a molecular weight of 353.41 g/mol. Its IUPAC name is tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate
PubChem CID114058413
Molecular FormulaC19H25F2NO3
Molecular Weight353.41 g/mol
Exact Mass353.18
IUPAC Nametert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1CC(=O)c1cccc(F)c1F
InChIInChI=1S/C19H25F2NO3/c1-19(2,3)25-18(24)22-11-6-4-5-8-13(22)12-16(23)14-9-7-10-15(20)17(14)21/h7,9-10,13H,4-6,8,11-12H2,1-3H3
InChIKeyDPCWNIOEBHBQSS-UHFFFAOYSA-N
XLogP4.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[[(2-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 86848385
tert-butyl 2-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724028
tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate
CID 103747646
tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate
CID 102567607
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
tert-butyl 2-(2-oxo-2-pyridin-3-ylethyl)azepane-1-carboxylate
CID 103724108
tert-butyl 2-(2-oxo-2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 103724076
tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate
CID 114239633
tert-butyl 2-[[(2-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71631754
tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate
CID 96581062
tert-butyl 2-[2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 86629006
tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724047

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate (CID 114058413) is tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCC1CC(=O)c1cccc(F)c1F.
What is the InChIKey of tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate?
The InChIKey is DPCWNIOEBHBQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO3/c1-19(2,3)25-18(24)22-11-6-4-5-8-13(22)12-16(23)14-9-7-10-15(20)17(14)21/h7,9-10,13H,4-6,8,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate?
tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate has a molecular weight of 353.41 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate is sourced from PubChem (CID 114058413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).