tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate

C19H28FNO2 — CID 123459614

IUPACtert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate
SMILESCCC1(c2ccccc2F)CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H28FNO2/c1-5-19(15-9-6-7-10-16(15)20)11-8-13-21(14-12-19)17(22)23-18(2,3)4/h6-7,9-10H,5,8,11-14H2,1-4H3
InChIKeyISLYEELUYHBVTJ-UHFFFAOYSA-N
MW321.44 g/mol
LogP4.89
Rot. Bonds2

About tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate

tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate (PubChem CID 123459614) has the molecular formula C19H28FNO2 and a molecular weight of 321.44 g/mol. Its IUPAC name is tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate
PubChem CID123459614
Molecular FormulaC19H28FNO2
Molecular Weight321.44 g/mol
Exact Mass321.21
IUPAC Nametert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate
SMILESCCC1(c2ccccc2F)CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H28FNO2/c1-5-19(15-9-6-7-10-16(15)20)11-8-13-21(14-12-19)17(22)23-18(2,3)4/h6-7,9-10H,5,8,11-14H2,1-4H3
InChIKeyISLYEELUYHBVTJ-UHFFFAOYSA-N
XLogP4.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-(2-amino-2-oxoethyl)-4-(2-fluorophenyl)piperidine-1-carboxylate
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CID 67059992
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
tert-butyl 4-[(2-fluorophenyl)methyl]-4-methoxypiperidine-1-carboxylate
CID 18794739
tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate
CID 90061321
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CID 174479489
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 4-[(2-chloro-6-fluorophenyl)methoxy]-4-ethylpiperidine-1-carboxylate
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tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 154662489
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl 4-phenyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 22741767
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate (CID 123459614) is tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate is CCC1(c2ccccc2F)CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate?
The InChIKey is ISLYEELUYHBVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO2/c1-5-19(15-9-6-7-10-16(15)20)11-8-13-21(14-12-19)17(22)23-18(2,3)4/h6-7,9-10H,5,8,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate?
tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate is sourced from PubChem (CID 123459614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).