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

C16H21Cl2NO2 — CID 27281787

IUPACtert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C16H21Cl2NO2/c1-16(2,3)21-15(20)19-6-4-11(5-7-19)12-8-13(17)10-14(18)9-12/h8-11H,4-7H2,1-3H3
InChIKeyKYXDLDYGZRULGB-UHFFFAOYSA-N
MW330.26 g/mol
LogP5.11
Rot. Bonds1

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

tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate (PubChem CID 27281787) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.26 g/mol. Its IUPAC name is tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
PubChem CID27281787
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.26 g/mol
Exact Mass329.09
IUPAC Nametert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C16H21Cl2NO2/c1-16(2,3)21-15(20)19-6-4-11(5-7-19)12-8-13(17)10-14(18)9-12/h8-11H,4-7H2,1-3H3
InChIKeyKYXDLDYGZRULGB-UHFFFAOYSA-N
XLogP5.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.26
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498875
3-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 162396091
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-thiophen-3-ylpiperidine-1-carboxylate
CID 53426264
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959231
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(5-iodo-3-pyridinyl)piperidine-1-carboxylate
CID 91663948
tert-butyl 4-(3-fluoro-5-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 91123600

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate (CID 27281787) is tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate?
The InChIKey is KYXDLDYGZRULGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c1-16(2,3)21-15(20)19-6-4-11(5-7-19)12-8-13(17)10-14(18)9-12/h8-11H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate?
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate has a molecular weight of 330.26 g/mol, XLogP of 5.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 27281787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).