tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate

C16H21Cl2NO2 — CID 69189630

IUPACtert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl2NO2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)13-5-4-12(17)10-14(13)18/h4-5,10-11H,6-9H2,1-3H3
InChIKeyPPPPNAXTGFDPIC-UHFFFAOYSA-N
MW330.26 g/mol
LogP5.11
Rot. Bonds1

About tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate

tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate (PubChem CID 69189630) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.26 g/mol. Its IUPAC name is tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
PubChem CID69189630
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.26 g/mol
Exact Mass329.09
IUPAC Nametert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl2NO2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)13-5-4-12(17)10-14(13)18/h4-5,10-11H,6-9H2,1-3H3
InChIKeyPPPPNAXTGFDPIC-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 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-[2-[(1S)-1-acetamidoethyl]-4-chlorophenyl]piperidine-1-carboxylate
CID 11668043
tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate
CID 96845532
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate
CID 58222002
tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate
CID 58222125
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 162726270
tert-butyl 4-(5-tert-butyl-2-hydroxyphenyl)piperidine-1-carboxylate
CID 171109282
tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride
CID 161384154
tert-butyl 4-[2-(3-chlorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate
CID 58270762

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate (CID 69189630) is tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate?
The InChIKey is PPPPNAXTGFDPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)13-5-4-12(17)10-14(13)18/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate?
tert-butyl 4-(2,4-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-(2,4-dichlorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 69189630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).