tert-butyl 3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidine-1-carboxylate

C19H27Cl2NO3 — CID 22741775

IUPACtert-butyl 3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCCO)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C19H27Cl2NO3/c1-18(2,3)25-17(24)22-10-4-8-19(13-22,9-5-11-23)14-6-7-15(20)16(21)12-14/h6-7,12,23H,4-5,8-11,13H2,1-3H3
InChIKeyXMLFYXFWHUWIKQ-UHFFFAOYSA-N
MW388.34 g/mol
LogP5.03
Rot. Bonds4

About tert-butyl 3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidine-1-carboxylate

tert-butyl 3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidine-1-carboxylate (PubChem CID 22741775) has the molecular formula C19H27Cl2NO3 and a molecular weight of 388.34 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidine-1-carboxylate
PubChem CID22741775
Molecular FormulaC19H27Cl2NO3
Molecular Weight388.34 g/mol
Exact Mass387.14
IUPAC Nametert-butyl 3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCCO)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C19H27Cl2NO3/c1-18(2,3)25-17(24)22-10-4-8-19(13-22,9-5-11-23)14-6-7-15(20)16(21)12-14/h6-7,12,23H,4-5,8-11,13H2,1-3H3
InChIKeyXMLFYXFWHUWIKQ-UHFFFAOYSA-N
XLogP5.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.34
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-Dichlorophenyl)-4-((dimethylamino)methyl)-1-methylcyclohexanol
CID 58954867
4-(3,4-Dichlorophenyl)-4-[(dimethylamino)methyl]cyclohexan-1-ol
CID 45026961
4-(3,4-Dichlorophenyl)-4-[(dimethylamino)methyl]-1-ethylcyclohexan-1-ol
CID 68674309
4-(3,4-Dichlorophenyl)-4-[(dimethylamino)methyl]-1-propylcyclohexan-1-ol
CID 69327604
tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate
CID 59256044
trifluoromethyl (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59180282
tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59255991
trifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68544348
Tert-butyl 4-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate
CID 69053303
Tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 70833207
Tert-butyl 6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 70898118
Tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate
CID 70916234

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidine-1-carboxylate (CID 22741775) is tert-butyl 3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCCO)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidine-1-carboxylate?
The InChIKey is XMLFYXFWHUWIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2NO3/c1-18(2,3)25-17(24)22-10-4-8-19(13-22,9-5-11-23)14-6-7-15(20)16(21)12-14/h6-7,12,23H,4-5,8-11,13H2,1-3H3.
What are the key properties of tert-butyl 3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidine-1-carboxylate?
tert-butyl 3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidine-1-carboxylate has a molecular weight of 388.34 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidine-1-carboxylate is sourced from PubChem (CID 22741775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).