ethyl 4-isocyanatopiperidine-1-carboxylate

C9H14N2O3 — CID 63109941

IUPACethyl 4-isocyanatopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N=C=O)CC1
InChIInChI=1S/C9H14N2O3/c1-2-14-9(13)11-5-3-8(4-6-11)10-7-12/h8H,2-6H2,1H3
InChIKeyLBVGQSPBIJBYGV-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.94
Rot. Bonds2

About ethyl 4-isocyanatopiperidine-1-carboxylate

ethyl 4-isocyanatopiperidine-1-carboxylate (PubChem CID 63109941) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 4-isocyanatopiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-isocyanatopiperidine-1-carboxylate
PubChem CID63109941
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl 4-isocyanatopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N=C=O)CC1
InChIInChI=1S/C9H14N2O3/c1-2-14-9(13)11-5-3-8(4-6-11)10-7-12/h8H,2-6H2,1H3
InChIKeyLBVGQSPBIJBYGV-UHFFFAOYSA-N
XLogP0.94
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-isocyanatopiperidine-1-carboxylate?
The IUPAC name of ethyl 4-isocyanatopiperidine-1-carboxylate (CID 63109941) is ethyl 4-isocyanatopiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-isocyanatopiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-isocyanatopiperidine-1-carboxylate is CCOC(=O)N1CCC(N=C=O)CC1.
What is the InChIKey of ethyl 4-isocyanatopiperidine-1-carboxylate?
The InChIKey is LBVGQSPBIJBYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-2-14-9(13)11-5-3-8(4-6-11)10-7-12/h8H,2-6H2,1H3.
What are the key properties of ethyl 4-isocyanatopiperidine-1-carboxylate?
ethyl 4-isocyanatopiperidine-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-isocyanatopiperidine-1-carboxylate is sourced from PubChem (CID 63109941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).