ethyl 4-isocyanopiperidine-1-carboxylate

C9H14N2O2 — CID 55255300

IUPACethyl 4-isocyanopiperidine-1-carboxylate
SMILES[C-]#[N+]C1CCN(C(=O)OCC)CC1
InChIInChI=1S/C9H14N2O2/c1-3-13-9(12)11-6-4-8(10-2)5-7-11/h8H,3-7H2,1H3
InChIKeyBQNABIARGPWQKO-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.53
Rot. Bonds1

About ethyl 4-isocyanopiperidine-1-carboxylate

ethyl 4-isocyanopiperidine-1-carboxylate (PubChem CID 55255300) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 4-isocyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-isocyanopiperidine-1-carboxylate
PubChem CID55255300
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameethyl 4-isocyanopiperidine-1-carboxylate
SMILES[C-]#[N+]C1CCN(C(=O)OCC)CC1
InChIInChI=1S/C9H14N2O2/c1-3-13-9(12)11-6-4-8(10-2)5-7-11/h8H,3-7H2,1H3
InChIKeyBQNABIARGPWQKO-UHFFFAOYSA-N
XLogP1.53
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-isocyanopiperidine-1-carboxylate?
The IUPAC name of ethyl 4-isocyanopiperidine-1-carboxylate (CID 55255300) is ethyl 4-isocyanopiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-isocyanopiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-isocyanopiperidine-1-carboxylate is [C-]#[N+]C1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-isocyanopiperidine-1-carboxylate?
The InChIKey is BQNABIARGPWQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-13-9(12)11-6-4-8(10-2)5-7-11/h8H,3-7H2,1H3.
What are the key properties of ethyl 4-isocyanopiperidine-1-carboxylate?
ethyl 4-isocyanopiperidine-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-isocyanopiperidine-1-carboxylate is sourced from PubChem (CID 55255300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).