benzyl 4-carbonochloridoylpiperidine-1-carboxylate

C14H16ClNO3 — CID 2776270

IUPACbenzyl 4-carbonochloridoylpiperidine-1-carboxylate
SMILESO=C(Cl)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H16ClNO3/c15-13(17)12-6-8-16(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyKUBUQFFBRSHOMJ-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.80
Rot. Bonds3

About benzyl 4-carbonochloridoylpiperidine-1-carboxylate

benzyl 4-carbonochloridoylpiperidine-1-carboxylate (PubChem CID 2776270) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is benzyl 4-carbonochloridoylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-carbonochloridoylpiperidine-1-carboxylate
PubChem CID2776270
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Namebenzyl 4-carbonochloridoylpiperidine-1-carboxylate
SMILESO=C(Cl)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H16ClNO3/c15-13(17)12-6-8-16(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyKUBUQFFBRSHOMJ-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl 4-carbonochloridoylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 4-carbonochloridoylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-carbonochloridoylpiperidine-1-carboxylate (CID 2776270) is benzyl 4-carbonochloridoylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-carbonochloridoylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-carbonochloridoylpiperidine-1-carboxylate is O=C(Cl)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-carbonochloridoylpiperidine-1-carboxylate?
The InChIKey is KUBUQFFBRSHOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-13(17)12-6-8-16(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of benzyl 4-carbonochloridoylpiperidine-1-carboxylate?
benzyl 4-carbonochloridoylpiperidine-1-carboxylate has a molecular weight of 281.74 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-carbonochloridoylpiperidine-1-carboxylate is sourced from PubChem (CID 2776270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).