ethyl 3-oxopiperidine-4-carboxylate;hydrochloride

C8H14ClNO3 — CID 3018364

IUPACethyl 3-oxopiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCNCC1=O.Cl
InChIInChI=1S/C8H13NO3.ClH/c1-2-12-8(11)6-3-4-9-5-7(6)10;/h6,9H,2-5H2,1H3;1H
InChIKeyVMVUBCKFICINHZ-UHFFFAOYSA-N
MW207.66 g/mol
LogP0.15
Rot. Bonds2

About ethyl 3-oxopiperidine-4-carboxylate;hydrochloride

ethyl 3-oxopiperidine-4-carboxylate;hydrochloride (PubChem CID 3018364) has the molecular formula C8H14ClNO3 and a molecular weight of 207.66 g/mol. Its IUPAC name is ethyl 3-oxopiperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-oxopiperidine-4-carboxylate;hydrochloride
PubChem CID3018364
Molecular FormulaC8H14ClNO3
Molecular Weight207.66 g/mol
Exact Mass207.07
IUPAC Nameethyl 3-oxopiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCNCC1=O.Cl
InChIInChI=1S/C8H13NO3.ClH/c1-2-12-8(11)6-3-4-9-5-7(6)10;/h6,9H,2-5H2,1H3;1H
InChIKeyVMVUBCKFICINHZ-UHFFFAOYSA-N
XLogP0.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxopiperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-oxopiperidine-4-carboxylate;hydrochloride (CID 3018364) is ethyl 3-oxopiperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-oxopiperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-oxopiperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCNCC1=O.Cl.
What is the InChIKey of ethyl 3-oxopiperidine-4-carboxylate;hydrochloride?
The InChIKey is VMVUBCKFICINHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3.ClH/c1-2-12-8(11)6-3-4-9-5-7(6)10;/h6,9H,2-5H2,1H3;1H.
What are the key properties of ethyl 3-oxopiperidine-4-carboxylate;hydrochloride?
ethyl 3-oxopiperidine-4-carboxylate;hydrochloride has a molecular weight of 207.66 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxopiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 3018364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).