tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate

C29H41ClN4O4 — CID 161437223

IUPACtert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(Cl)cc2)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1
InChIInChI=1S/C18H23ClN2O2.C11H18N2O2/c1-17(2,3)23-16(22)21-10-8-18(13-20,9-11-21)12-14-4-6-15(19)7-5-14;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h4-7H,8-12H2,1-3H3;9H,4-7H2,1-3H3
InChIKeyVYUNKSDTGVEHMP-UHFFFAOYSA-N
MW545.12 g/mol
LogP6.58
Rot. Bonds2

About tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate

tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate (PubChem CID 161437223) has the molecular formula C29H41ClN4O4 and a molecular weight of 545.12 g/mol. Its IUPAC name is tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate
PubChem CID161437223
Molecular FormulaC29H41ClN4O4
Molecular Weight545.12 g/mol
Exact Mass544.28
IUPAC Nametert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(Cl)cc2)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1
InChIInChI=1S/C18H23ClN2O2.C11H18N2O2/c1-17(2,3)23-16(22)21-10-8-18(13-20,9-11-21)12-14-4-6-15(19)7-5-14;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h4-7H,8-12H2,1-3H3;9H,4-7H2,1-3H3
InChIKeyVYUNKSDTGVEHMP-UHFFFAOYSA-N
XLogP6.58
TPSA106.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.12
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate
CID 155344117
tert-butyl 4-cyano-4-(cyclopropylmethyl)piperidine-1-carboxylate
CID 57425738
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87551044
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate
CID 110601429
tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 154662489
tert-butyl (3S)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 146631053
tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 125451649
tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
CID 144802299
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate (CID 161437223) is tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(Cl)cc2)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.
What is the InChIKey of tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate?
The InChIKey is VYUNKSDTGVEHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2.C11H18N2O2/c1-17(2,3)23-16(22)21-10-8-18(13-20,9-11-21)12-14-4-6-15(19)7-5-14;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h4-7H,8-12H2,1-3H3;9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate?
tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate has a molecular weight of 545.12 g/mol, XLogP of 6.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 161437223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).