tert-butyl 4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidine-1-carboxylate

C19H26ClNO2 — CID 10088346

IUPACtert-butyl 4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidine-1-carboxylate
SMILESCc1cccc(Cl)c1/C=C/C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26ClNO2/c1-14-6-5-7-17(20)16(14)9-8-15-10-12-21(13-11-15)18(22)23-19(2,3)4/h5-9,15H,10-13H2,1-4H3/b9-8+
InChIKeyXSVACVLWKLINED-CMDGGOBGSA-N
MW335.88 g/mol
LogP5.31
Rot. Bonds2

About tert-butyl 4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidine-1-carboxylate (PubChem CID 10088346) has the molecular formula C19H26ClNO2 and a molecular weight of 335.88 g/mol. Its IUPAC name is tert-butyl 4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidine-1-carboxylate
PubChem CID10088346
Molecular FormulaC19H26ClNO2
Molecular Weight335.88 g/mol
Exact Mass335.17
IUPAC Nametert-butyl 4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidine-1-carboxylate
SMILESCc1cccc(Cl)c1/C=C/C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26ClNO2/c1-14-6-5-7-17(20)16(14)9-8-15-10-12-21(13-11-15)18(22)23-19(2,3)4/h5-9,15H,10-13H2,1-4H3/b9-8+
InChIKeyXSVACVLWKLINED-CMDGGOBGSA-N
XLogP5.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.88
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidine-1-carboxylate
CID 155535886
4-(4-Chloro-phenyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 27281794
tert-Butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate
CID 49760302
Tert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 58412958
1-Boc-3-(o-tolyl)piperidine
CID 134967337
Tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882808
tert-butyl 4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 15751428
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-(2-chloro-6-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157155
tert-butyl 4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 51357117
1,1-Dimethylethyl 4-[{[2-(trifluoromethyl)-3-chlorophenyl]methyl}(2-methylpropyl)amino]-piperidine-1-carboxylate
CID 57428698
tert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate
CID 58222119

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidine-1-carboxylate (CID 10088346) is tert-butyl 4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidine-1-carboxylate is Cc1cccc(Cl)c1/C=C/C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidine-1-carboxylate?
The InChIKey is XSVACVLWKLINED-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H26ClNO2/c1-14-6-5-7-17(20)16(14)9-8-15-10-12-21(13-11-15)18(22)23-19(2,3)4/h5-9,15H,10-13H2,1-4H3/b9-8+.
What are the key properties of tert-butyl 4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidine-1-carboxylate has a molecular weight of 335.88 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 10088346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).