tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate

C21H28N2O2 — CID 155344117

IUPACtert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccccc2C2CC2)CC1
InChIInChI=1S/C21H28N2O2/c1-20(2,3)25-19(24)23-12-10-21(15-22,11-13-23)14-17-6-4-5-7-18(17)16-8-9-16/h4-7,16H,8-14H2,1-3H3
InChIKeyNPEDIZHHMVVCEX-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.65
Rot. Bonds3

About tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate

tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate (PubChem CID 155344117) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate
PubChem CID155344117
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Nametert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccccc2C2CC2)CC1
InChIInChI=1S/C21H28N2O2/c1-20(2,3)25-19(24)23-12-10-21(15-22,11-13-23)14-17-6-4-5-7-18(17)16-8-9-16/h4-7,16H,8-14H2,1-3H3
InChIKeyNPEDIZHHMVVCEX-UHFFFAOYSA-N
XLogP4.65
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-cyano-4-(cyclopropylmethyl)piperidine-1-carboxylate
CID 57425738
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate
CID 161437223
tert-butyl 1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 154577354
tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 125451649
tert-butyl (1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 166776803
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate
CID 161345666
tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate
CID 157496169
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 125129469
4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate (CID 155344117) is tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccccc2C2CC2)CC1.
What is the InChIKey of tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is NPEDIZHHMVVCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-20(2,3)25-19(24)23-12-10-21(15-22,11-13-23)14-17-6-4-5-7-18(17)16-8-9-16/h4-7,16H,8-14H2,1-3H3.
What are the key properties of tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate?
tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 340.47 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155344117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).