ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride

C9H13Cl2NO4 — CID 133060225

IUPACethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(C(=O)Cl)CC1=O.Cl
InChIInChI=1S/C9H12ClNO4.ClH/c1-2-15-8(13)6-3-4-11(9(10)14)5-7(6)12;/h6H,2-5H2,1H3;1H
InChIKeyBBFWBWSXRKNHSC-UHFFFAOYSA-N
MW270.11 g/mol
LogP1.22
Rot. Bonds2

About ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride

ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride (PubChem CID 133060225) has the molecular formula C9H13Cl2NO4 and a molecular weight of 270.11 g/mol. Its IUPAC name is ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride
PubChem CID133060225
Molecular FormulaC9H13Cl2NO4
Molecular Weight270.11 g/mol
Exact Mass269.02
IUPAC Nameethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(C(=O)Cl)CC1=O.Cl
InChIInChI=1S/C9H12ClNO4.ClH/c1-2-15-8(13)6-3-4-11(9(10)14)5-7(6)12;/h6H,2-5H2,1H3;1H
InChIKeyBBFWBWSXRKNHSC-UHFFFAOYSA-N
XLogP1.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride
CID 133056682
diethyl (4R)-3-oxopiperidine-1,4-dicarboxylate
CID 92950874
ethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate
CID 112533688
ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate
CID 84582093
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate
CID 112533708
ethyl 1-(2,3-dihydro-1H-indene-5-carbonyl)-3-oxopiperidine-4-carboxylate
CID 112533706
ethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 84579394
ethyl 4-bromo-3-oxopiperidine-1-carboxylate
CID 117273087
1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908

Frequently Asked Questions

What is the IUPAC name of ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride (CID 133060225) is ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(C(=O)Cl)CC1=O.Cl.
What is the InChIKey of ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride?
The InChIKey is BBFWBWSXRKNHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO4.ClH/c1-2-15-8(13)6-3-4-11(9(10)14)5-7(6)12;/h6H,2-5H2,1H3;1H.
What are the key properties of ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride?
ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride has a molecular weight of 270.11 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 133060225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).