tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate

C22H32ClNO2 — CID 142119200

IUPACtert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate
SMILESC=Cc1cc(Cl)ccc1C(CC)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H32ClNO2/c1-6-17(20-9-8-19(23)15-18(20)7-2)14-16-10-12-24(13-11-16)21(25)26-22(3,4)5/h7-9,15-17H,2,6,10-14H2,1,3-5H3
InChIKeyZKIFYVMRVSPXRC-UHFFFAOYSA-N
MW377.96 g/mol
LogP6.51
Rot. Bonds5

About tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate (PubChem CID 142119200) has the molecular formula C22H32ClNO2 and a molecular weight of 377.96 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate
PubChem CID142119200
Molecular FormulaC22H32ClNO2
Molecular Weight377.96 g/mol
Exact Mass377.21
IUPAC Nametert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate
SMILESC=Cc1cc(Cl)ccc1C(CC)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H32ClNO2/c1-6-17(20-9-8-19(23)15-18(20)7-2)14-16-10-12-24(13-11-16)21(25)26-22(3,4)5/h7-9,15-17H,2,6,10-14H2,1,3-5H3
InChIKeyZKIFYVMRVSPXRC-UHFFFAOYSA-N
XLogP6.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.96
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 89125726
tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58539768
tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 68676536
tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene
CID 135078914
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
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tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate
CID 137373052
tert-butyl 4-(2-hydroxypentyl)piperidine-1-carboxylate
CID 18423469
tert-butyl 4-(2-methylbut-3-enyl)piperidine-1-carboxylate
CID 142324969
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate
CID 142119446
tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 155391643
tert-butyl 4-methylpiperidine-1-carboxylate;ethane;ethenamine;ethyl (2E,4E)-5-[5-chloro-2-(2-methylbut-3-enyl)phenyl]-3-methylpenta-2,4-dienoate
CID 142252005

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate (CID 142119200) is tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate is C=Cc1cc(Cl)ccc1C(CC)CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate?
The InChIKey is ZKIFYVMRVSPXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClNO2/c1-6-17(20-9-8-19(23)15-18(20)7-2)14-16-10-12-24(13-11-16)21(25)26-22(3,4)5/h7-9,15-17H,2,6,10-14H2,1,3-5H3.
What are the key properties of tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate has a molecular weight of 377.96 g/mol, XLogP of 6.51, 5 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-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 142119200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).