(1-cyano-1-hydroxyethyl) piperidine-1-carboxylate

C9H14N2O3 — CID 156636524

IUPAC(1-cyano-1-hydroxyethyl) piperidine-1-carboxylate
SMILESCC(O)(C#N)OC(=O)N1CCCCC1
InChIInChI=1S/C9H14N2O3/c1-9(13,7-10)14-8(12)11-5-3-2-4-6-11/h13H,2-6H2,1H3
InChIKeyXPODTWDDIQKZAK-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.84
Rot. Bonds1

About (1-cyano-1-hydroxyethyl) piperidine-1-carboxylate

(1-cyano-1-hydroxyethyl) piperidine-1-carboxylate (PubChem CID 156636524) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1-cyano-1-hydroxyethyl) piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-cyano-1-hydroxyethyl) piperidine-1-carboxylate
PubChem CID156636524
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(1-cyano-1-hydroxyethyl) piperidine-1-carboxylate
SMILESCC(O)(C#N)OC(=O)N1CCCCC1
InChIInChI=1S/C9H14N2O3/c1-9(13,7-10)14-8(12)11-5-3-2-4-6-11/h13H,2-6H2,1H3
InChIKeyXPODTWDDIQKZAK-UHFFFAOYSA-N
XLogP0.84
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
(1-amino-1-fluoroethyl) piperidine-1-carboxylate
CID 156636522
(3-cyano-6-hydroxy-2,2,4-trimethylhexan-3-yl) piperidine-1-carboxylate
CID 155385354
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
2-cyclohexylpropan-2-yl piperidine-1-carboxylate
CID 59148790
(2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate
CID 70112881
2-propan-2-yloxypropan-2-yl piperidine-1-carboxylate
CID 170530123
2-methylpent-4-en-2-yl pyrrolidine-1-carboxylate
CID 70108201
ethyl azacycloundecane-1-carboxylate
CID 67670496
2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanenitrile;ethene
CID 144507445

Frequently Asked Questions

What is the IUPAC name of (1-cyano-1-hydroxyethyl) piperidine-1-carboxylate?
The IUPAC name of (1-cyano-1-hydroxyethyl) piperidine-1-carboxylate (CID 156636524) is (1-cyano-1-hydroxyethyl) piperidine-1-carboxylate.
What is the SMILES notation for (1-cyano-1-hydroxyethyl) piperidine-1-carboxylate?
The canonical SMILES for (1-cyano-1-hydroxyethyl) piperidine-1-carboxylate is CC(O)(C#N)OC(=O)N1CCCCC1.
What is the InChIKey of (1-cyano-1-hydroxyethyl) piperidine-1-carboxylate?
The InChIKey is XPODTWDDIQKZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-9(13,7-10)14-8(12)11-5-3-2-4-6-11/h13H,2-6H2,1H3.
What are the key properties of (1-cyano-1-hydroxyethyl) piperidine-1-carboxylate?
(1-cyano-1-hydroxyethyl) piperidine-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-1-hydroxyethyl) piperidine-1-carboxylate is sourced from PubChem (CID 156636524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).