(1-cyanopiperidin-4-yl)methyl carbamate

C8H13N3O2 — CID 87946051

IUPAC(1-cyanopiperidin-4-yl)methyl carbamate
SMILESN#CN1CCC(COC(N)=O)CC1
InChIInChI=1S/C8H13N3O2/c9-6-11-3-1-7(2-4-11)5-13-8(10)12/h7H,1-5H2,(H2,10,12)
InChIKeyNGCFKOHWHQMFNU-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.27
Rot. Bonds2

About (1-cyanopiperidin-4-yl)methyl carbamate

(1-cyanopiperidin-4-yl)methyl carbamate (PubChem CID 87946051) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is (1-cyanopiperidin-4-yl)methyl carbamate.

Molecular Properties

Compound Name(1-cyanopiperidin-4-yl)methyl carbamate
PubChem CID87946051
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name(1-cyanopiperidin-4-yl)methyl carbamate
SMILESN#CN1CCC(COC(N)=O)CC1
InChIInChI=1S/C8H13N3O2/c9-6-11-3-1-7(2-4-11)5-13-8(10)12/h7H,1-5H2,(H2,10,12)
InChIKeyNGCFKOHWHQMFNU-UHFFFAOYSA-N
XLogP0.27
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-cyanopiperidin-4-yl)methyl carbamate?
The IUPAC name of (1-cyanopiperidin-4-yl)methyl carbamate (CID 87946051) is (1-cyanopiperidin-4-yl)methyl carbamate.
What is the SMILES notation for (1-cyanopiperidin-4-yl)methyl carbamate?
The canonical SMILES for (1-cyanopiperidin-4-yl)methyl carbamate is N#CN1CCC(COC(N)=O)CC1.
What is the InChIKey of (1-cyanopiperidin-4-yl)methyl carbamate?
The InChIKey is NGCFKOHWHQMFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c9-6-11-3-1-7(2-4-11)5-13-8(10)12/h7H,1-5H2,(H2,10,12).
What are the key properties of (1-cyanopiperidin-4-yl)methyl carbamate?
(1-cyanopiperidin-4-yl)methyl carbamate has a molecular weight of 183.21 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanopiperidin-4-yl)methyl carbamate is sourced from PubChem (CID 87946051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).