ethyl 4-carbonochloridoylpiperidine-1-carboxylate

C9H14ClNO3 — CID 11096122

IUPACethyl 4-carbonochloridoylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(=O)Cl)CC1
InChIInChI=1S/C9H14ClNO3/c1-2-14-9(13)11-5-3-7(4-6-11)8(10)12/h7H,2-6H2,1H3
InChIKeyQRMMXPXRMDHPPF-UHFFFAOYSA-N
MW219.67 g/mol
LogP1.62
Rot. Bonds2

About ethyl 4-carbonochloridoylpiperidine-1-carboxylate

ethyl 4-carbonochloridoylpiperidine-1-carboxylate (PubChem CID 11096122) has the molecular formula C9H14ClNO3 and a molecular weight of 219.67 g/mol. Its IUPAC name is ethyl 4-carbonochloridoylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbonochloridoylpiperidine-1-carboxylate
PubChem CID11096122
Molecular FormulaC9H14ClNO3
Molecular Weight219.67 g/mol
Exact Mass219.07
IUPAC Nameethyl 4-carbonochloridoylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(=O)Cl)CC1
InChIInChI=1S/C9H14ClNO3/c1-2-14-9(13)11-5-3-7(4-6-11)8(10)12/h7H,2-6H2,1H3
InChIKeyQRMMXPXRMDHPPF-UHFFFAOYSA-N
XLogP1.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 51.62
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 ethyl 4-carbonochloridoylpiperidine-1-carboxylate?
The IUPAC name of ethyl 4-carbonochloridoylpiperidine-1-carboxylate (CID 11096122) is ethyl 4-carbonochloridoylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-carbonochloridoylpiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-carbonochloridoylpiperidine-1-carboxylate is CCOC(=O)N1CCC(C(=O)Cl)CC1.
What is the InChIKey of ethyl 4-carbonochloridoylpiperidine-1-carboxylate?
The InChIKey is QRMMXPXRMDHPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO3/c1-2-14-9(13)11-5-3-7(4-6-11)8(10)12/h7H,2-6H2,1H3.
What are the key properties of ethyl 4-carbonochloridoylpiperidine-1-carboxylate?
ethyl 4-carbonochloridoylpiperidine-1-carboxylate has a molecular weight of 219.67 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbonochloridoylpiperidine-1-carboxylate is sourced from PubChem (CID 11096122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).