tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate

C18H23ClN2O2 — CID 11602444

IUPACtert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H23ClN2O2/c1-17(2,3)23-16(22)21-11-8-18(7-10-20,9-12-21)14-5-4-6-15(19)13-14/h4-6,13H,7-9,11-12H2,1-3H3
InChIKeyIBKOZWKGPNRCEZ-UHFFFAOYSA-N
MW334.85 g/mol
LogP4.52
Rot. Bonds2

About tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 11602444) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID11602444
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Nametert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H23ClN2O2/c1-17(2,3)23-16(22)21-11-8-18(7-10-20,9-12-21)14-5-4-6-15(19)13-14/h4-6,13H,7-9,11-12H2,1-3H3
InChIKeyIBKOZWKGPNRCEZ-UHFFFAOYSA-N
XLogP4.52
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 134341961
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
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tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
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CID 91424142
tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
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CID 158761287
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
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tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
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tert-butyl 4-[[(3-cyano-2,4-dimethoxynaphthalene-1-carbonyl)amino]methyl]-4-(3,4-dichlorophenyl)piperidine-1-carboxylate
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tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
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tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 91320906
tert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate (CID 11602444) is tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(c2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is IBKOZWKGPNRCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-17(2,3)23-16(22)21-11-8-18(7-10-20,9-12-21)14-5-4-6-15(19)13-14/h4-6,13H,7-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 334.85 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 11602444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).