benzyl 3-carbonochloridoylpiperidine-1-carboxylate

C14H16ClNO3 — CID 2776575

IUPACbenzyl 3-carbonochloridoylpiperidine-1-carboxylate
SMILESO=C(Cl)C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H16ClNO3/c15-13(17)12-7-4-8-16(9-12)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKeyWVIBCUKTQAQPKH-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.80
Rot. Bonds3

About benzyl 3-carbonochloridoylpiperidine-1-carboxylate

benzyl 3-carbonochloridoylpiperidine-1-carboxylate (PubChem CID 2776575) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is benzyl 3-carbonochloridoylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-carbonochloridoylpiperidine-1-carboxylate
PubChem CID2776575
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Namebenzyl 3-carbonochloridoylpiperidine-1-carboxylate
SMILESO=C(Cl)C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H16ClNO3/c15-13(17)12-7-4-8-16(9-12)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKeyWVIBCUKTQAQPKH-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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-carbonochloridoylpiperidine-1-carboxylate?
The IUPAC name of benzyl 3-carbonochloridoylpiperidine-1-carboxylate (CID 2776575) is benzyl 3-carbonochloridoylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-carbonochloridoylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 3-carbonochloridoylpiperidine-1-carboxylate is O=C(Cl)C1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-carbonochloridoylpiperidine-1-carboxylate?
The InChIKey is WVIBCUKTQAQPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-13(17)12-7-4-8-16(9-12)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2.
What are the key properties of benzyl 3-carbonochloridoylpiperidine-1-carboxylate?
benzyl 3-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 3-carbonochloridoylpiperidine-1-carboxylate is sourced from PubChem (CID 2776575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).