benzyl 4-isocyanatopiperidine-1-carboxylate

C14H16N2O3 — CID 2776273

IUPACbenzyl 4-isocyanatopiperidine-1-carboxylate
SMILESO=C=NC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H16N2O3/c17-11-15-13-6-8-16(9-7-13)14(18)19-10-12-4-2-1-3-5-12/h1-5,13H,6-10H2
InChIKeyJBQXPARAPVCGFW-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.12
Rot. Bonds3

About benzyl 4-isocyanatopiperidine-1-carboxylate

benzyl 4-isocyanatopiperidine-1-carboxylate (PubChem CID 2776273) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is benzyl 4-isocyanatopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-isocyanatopiperidine-1-carboxylate
PubChem CID2776273
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namebenzyl 4-isocyanatopiperidine-1-carboxylate
SMILESO=C=NC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H16N2O3/c17-11-15-13-6-8-16(9-7-13)14(18)19-10-12-4-2-1-3-5-12/h1-5,13H,6-10H2
InChIKeyJBQXPARAPVCGFW-UHFFFAOYSA-N
XLogP2.12
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.12
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 benzyl 4-isocyanatopiperidine-1-carboxylate?
The IUPAC name of benzyl 4-isocyanatopiperidine-1-carboxylate (CID 2776273) is benzyl 4-isocyanatopiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-isocyanatopiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-isocyanatopiperidine-1-carboxylate is O=C=NC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-isocyanatopiperidine-1-carboxylate?
The InChIKey is JBQXPARAPVCGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-11-15-13-6-8-16(9-7-13)14(18)19-10-12-4-2-1-3-5-12/h1-5,13H,6-10H2.
What are the key properties of benzyl 4-isocyanatopiperidine-1-carboxylate?
benzyl 4-isocyanatopiperidine-1-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-isocyanatopiperidine-1-carboxylate is sourced from PubChem (CID 2776273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).