ethyl 4-isocyanopiperidine-4-carboxylate

C9H14N2O2 — CID 87280776

IUPACethyl 4-isocyanopiperidine-4-carboxylate
SMILES[C-]#[N+]C1(C(=O)OCC)CCNCC1
InChIInChI=1S/C9H14N2O2/c1-3-13-8(12)9(10-2)4-6-11-7-5-9/h11H,3-7H2,1H3
InChIKeyGDXONEVFQADECR-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.59
Rot. Bonds2

About ethyl 4-isocyanopiperidine-4-carboxylate

ethyl 4-isocyanopiperidine-4-carboxylate (PubChem CID 87280776) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 4-isocyanopiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-isocyanopiperidine-4-carboxylate
PubChem CID87280776
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameethyl 4-isocyanopiperidine-4-carboxylate
SMILES[C-]#[N+]C1(C(=O)OCC)CCNCC1
InChIInChI=1S/C9H14N2O2/c1-3-13-8(12)9(10-2)4-6-11-7-5-9/h11H,3-7H2,1H3
InChIKeyGDXONEVFQADECR-UHFFFAOYSA-N
XLogP0.59
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-4-carboxylate?
The IUPAC name of ethyl 4-isocyanopiperidine-4-carboxylate (CID 87280776) is ethyl 4-isocyanopiperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-isocyanopiperidine-4-carboxylate?
The canonical SMILES for ethyl 4-isocyanopiperidine-4-carboxylate is [C-]#[N+]C1(C(=O)OCC)CCNCC1.
What is the InChIKey of ethyl 4-isocyanopiperidine-4-carboxylate?
The InChIKey is GDXONEVFQADECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-13-8(12)9(10-2)4-6-11-7-5-9/h11H,3-7H2,1H3.
What are the key properties of ethyl 4-isocyanopiperidine-4-carboxylate?
ethyl 4-isocyanopiperidine-4-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-isocyanopiperidine-4-carboxylate is sourced from PubChem (CID 87280776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).