tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate

C20H27N3O3 — CID 39860083

IUPACtert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
SMILESCN(Cc1ccc(C#N)cc1)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27N3O3/c1-20(2,3)26-19(25)23-11-9-17(10-12-23)18(24)22(4)14-16-7-5-15(13-21)6-8-16/h5-8,17H,9-12,14H2,1-4H3
InChIKeyMTYKLFOZUFKEJN-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 39860083) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
PubChem CID39860083
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Nametert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
SMILESCN(Cc1ccc(C#N)cc1)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27N3O3/c1-20(2,3)26-19(25)23-11-9-17(10-12-23)18(24)22(4)14-16-7-5-15(13-21)6-8-16/h5-8,17H,9-12,14H2,1-4H3
InChIKeyMTYKLFOZUFKEJN-UHFFFAOYSA-N
XLogP3.16
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 134059870
tert-butyl 4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31189919
tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 31339965
1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 39859932
tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 97177316
tert-butyl 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
CID 37278789
tert-butyl 4-[(2,3-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31360992
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
1-(2,2-dimethylpropanoyl)-N-[(4-ethylphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 134028771
tert-butyl (3R)-3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 156710383
tert-butyl 4-[(Z)-3-(4-cyanophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 68715497
tert-butyl 4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidine-1-carboxylate
CID 134611206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate (CID 39860083) is tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate is CN(Cc1ccc(C#N)cc1)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is MTYKLFOZUFKEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-20(2,3)26-19(25)23-11-9-17(10-12-23)18(24)22(4)14-16-7-5-15(13-21)6-8-16/h5-8,17H,9-12,14H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 39860083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).