methyl 4-carbonochloridoylpiperidine-1-carboxylate

C8H12ClNO3 — CID 10921658

IUPACmethyl 4-carbonochloridoylpiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(=O)Cl)CC1
InChIInChI=1S/C8H12ClNO3/c1-13-8(12)10-4-2-6(3-5-10)7(9)11/h6H,2-5H2,1H3
InChIKeySQCJDDDXBVKHHJ-UHFFFAOYSA-N
MW205.64 g/mol
LogP1.23
Rot. Bonds1

About methyl 4-carbonochloridoylpiperidine-1-carboxylate

methyl 4-carbonochloridoylpiperidine-1-carboxylate (PubChem CID 10921658) has the molecular formula C8H12ClNO3 and a molecular weight of 205.64 g/mol. Its IUPAC name is methyl 4-carbonochloridoylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-carbonochloridoylpiperidine-1-carboxylate
PubChem CID10921658
Molecular FormulaC8H12ClNO3
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Namemethyl 4-carbonochloridoylpiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(=O)Cl)CC1
InChIInChI=1S/C8H12ClNO3/c1-13-8(12)10-4-2-6(3-5-10)7(9)11/h6H,2-5H2,1H3
InChIKeySQCJDDDXBVKHHJ-UHFFFAOYSA-N
XLogP1.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 51.23
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 methyl 4-carbonochloridoylpiperidine-1-carboxylate?
The IUPAC name of methyl 4-carbonochloridoylpiperidine-1-carboxylate (CID 10921658) is methyl 4-carbonochloridoylpiperidine-1-carboxylate.
What is the SMILES notation for methyl 4-carbonochloridoylpiperidine-1-carboxylate?
The canonical SMILES for methyl 4-carbonochloridoylpiperidine-1-carboxylate is COC(=O)N1CCC(C(=O)Cl)CC1.
What is the InChIKey of methyl 4-carbonochloridoylpiperidine-1-carboxylate?
The InChIKey is SQCJDDDXBVKHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO3/c1-13-8(12)10-4-2-6(3-5-10)7(9)11/h6H,2-5H2,1H3.
What are the key properties of methyl 4-carbonochloridoylpiperidine-1-carboxylate?
methyl 4-carbonochloridoylpiperidine-1-carboxylate has a molecular weight of 205.64 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbonochloridoylpiperidine-1-carboxylate is sourced from PubChem (CID 10921658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).