tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate

C17H23Cl2NO3 — CID 90225387

IUPACtert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C17H23Cl2NO3/c1-16(2,3)23-15(21)20-7-4-5-17(22,6-8-20)12-9-13(18)11-14(19)10-12/h9-11,22H,4-8H2,1-3H3
InChIKeyUDTDGZLOTIXWLG-UHFFFAOYSA-N
MW360.28 g/mol
LogP4.60
Rot. Bonds1

About tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate

tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate (PubChem CID 90225387) has the molecular formula C17H23Cl2NO3 and a molecular weight of 360.28 g/mol. Its IUPAC name is tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate
PubChem CID90225387
Molecular FormulaC17H23Cl2NO3
Molecular Weight360.28 g/mol
Exact Mass359.11
IUPAC Nametert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C17H23Cl2NO3/c1-16(2,3)23-15(21)20-7-4-5-17(22,6-8-20)12-9-13(18)11-14(19)10-12/h9-11,22H,4-8H2,1-3H3
InChIKeyUDTDGZLOTIXWLG-UHFFFAOYSA-N
XLogP4.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
CID 140766642
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 3-(3,5-difluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 67403681
tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 21268335
tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 2815818
tert-butyl 4-(4-amino-3-sulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123713259
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate
CID 90061321
tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate
CID 58529537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate (CID 90225387) is tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(O)(c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate?
The InChIKey is UDTDGZLOTIXWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NO3/c1-16(2,3)23-15(21)20-7-4-5-17(22,6-8-20)12-9-13(18)11-14(19)10-12/h9-11,22H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate?
tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate has a molecular weight of 360.28 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate is sourced from PubChem (CID 90225387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).