propan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate

C12H20N2O3 — CID 66743137

IUPACpropan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(OC(C)C#N)CC1
InChIInChI=1S/C12H20N2O3/c1-9(2)16-12(15)14-6-4-11(5-7-14)17-10(3)8-13/h9-11H,4-7H2,1-3H3
InChIKeyNSTVETCDAMSRML-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.92
Rot. Bonds3

About propan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate

propan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate (PubChem CID 66743137) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is propan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate
PubChem CID66743137
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namepropan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(OC(C)C#N)CC1
InChIInChI=1S/C12H20N2O3/c1-9(2)16-12(15)14-6-4-11(5-7-14)17-10(3)8-13/h9-11H,4-7H2,1-3H3
InChIKeyNSTVETCDAMSRML-UHFFFAOYSA-N
XLogP1.92
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 3-[(1R)-1-cyanoethoxy]pyrrolidine-1-carboxylate
CID 66742434
propan-2-yl 4-propan-2-ylazepane-1-carboxylate
CID 116656252
propan-2-yl (3R)-3-cyanopiperidine-1-carboxylate
CID 130806171
propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate
CID 63336764
propan-2-yl 4-benzoyloxypiperidine-1-carboxylate
CID 143813196
tert-butyl 4-[(2R)-1-cyanopropan-2-yl]oxypiperidine-1-carboxylate
CID 155751765
propan-2-yl 4-pent-3-ynylpiperidine-1-carboxylate
CID 67133661
propan-2-yl 3-(methylamino)pyrrolidine-1-carboxylate
CID 115300213
propan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 53492466
propan-2-yl 4-(pentan-2-ylamino)piperidine-1-carboxylate
CID 142975132
ethane;propan-2-yl 4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 143188885
propan-2-yl 4-(pyrrolidine-1-carbonylamino)piperidine-1-carboxylate
CID 124559521

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate (CID 66743137) is propan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(OC(C)C#N)CC1.
What is the InChIKey of propan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate?
The InChIKey is NSTVETCDAMSRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-9(2)16-12(15)14-6-4-11(5-7-14)17-10(3)8-13/h9-11H,4-7H2,1-3H3.
What are the key properties of propan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate?
propan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 66743137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).