benzyl 3-cyanopiperidine-1-carboxylate

C14H16N2O2 — CID 44828669

IUPACbenzyl 3-cyanopiperidine-1-carboxylate
SMILESN#CC1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H16N2O2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-8,10-11H2
InChIKeyGTUBNUQWSDFBEE-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.56
Rot. Bonds2

About benzyl 3-cyanopiperidine-1-carboxylate

benzyl 3-cyanopiperidine-1-carboxylate (PubChem CID 44828669) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is benzyl 3-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-cyanopiperidine-1-carboxylate
PubChem CID44828669
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namebenzyl 3-cyanopiperidine-1-carboxylate
SMILESN#CC1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H16N2O2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-8,10-11H2
InChIKeyGTUBNUQWSDFBEE-UHFFFAOYSA-N
XLogP2.56
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Carbobenzoxy-4-piperidinecarboxylic Acid
CID 736489
Benzyl 4-oxopiperidine-1-carboxylate
CID 643496
Benzyl piperazine-1-carboxylate
CID 643495
Benzyl 4-Hydroxy-1-piperidinecarboxylate
CID 2794620
Benzyl 3-pyrroline-1-carboxylate
CID 643471
1-Benzyloxycarbonyl-3-piperidone
CID 1514169
4-Cbz-aminopiperidine
CID 1514304
Benzyl 4-bromotetrahydro-1(2H)-pyridinecarboxylate
CID 2776275
Benzyl 5,6-dihydropyridine-1(2H)-carboxylate
CID 11458613
Benzyl 3,4-dihydropyridine-1(2H)-carboxylate
CID 15637681
Benzyl 4-cyanopiperidine-1-carboxylate
CID 22028286
Benzyl 4-aminobutyl(3-aminopropyl)carbamate
CID 389610

Frequently Asked Questions

What is the IUPAC name of benzyl 3-cyanopiperidine-1-carboxylate?
The IUPAC name of benzyl 3-cyanopiperidine-1-carboxylate (CID 44828669) is benzyl 3-cyanopiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-cyanopiperidine-1-carboxylate?
The canonical SMILES for benzyl 3-cyanopiperidine-1-carboxylate is N#CC1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-cyanopiperidine-1-carboxylate?
The InChIKey is GTUBNUQWSDFBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-8,10-11H2.
What are the key properties of benzyl 3-cyanopiperidine-1-carboxylate?
benzyl 3-cyanopiperidine-1-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 44828669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).