tert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride

C10H18ClNO3 — CID 133061563

IUPACtert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)C1CNCCC1=O.Cl
InChIInChI=1S/C10H17NO3.ClH/c1-10(2,3)14-9(13)7-6-11-5-4-8(7)12;/h7,11H,4-6H2,1-3H3;1H
InChIKeyIOJZSYPABCOQTL-UHFFFAOYSA-N
MW235.71 g/mol
LogP0.93
Rot. Bonds1

About tert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride

tert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride (PubChem CID 133061563) has the molecular formula C10H18ClNO3 and a molecular weight of 235.71 g/mol. Its IUPAC name is tert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride
PubChem CID133061563
Molecular FormulaC10H18ClNO3
Molecular Weight235.71 g/mol
Exact Mass235.10
IUPAC Nametert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)C1CNCCC1=O.Cl
InChIInChI=1S/C10H17NO3.ClH/c1-10(2,3)14-9(13)7-6-11-5-4-8(7)12;/h7,11H,4-6H2,1-3H3;1H
InChIKeyIOJZSYPABCOQTL-UHFFFAOYSA-N
XLogP0.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 50.93
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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Related Compounds

methyl (3S)-4-oxopiperidine-3-carboxylate
CID 7005146
tert-butyl 2-oxocyclopentane-1-carboxylate
CID 11052317
tert-butyl pyrrolidine-3-carboxylate;hydrochloride
CID 86346376
butan-2-one;methyl 4-oxopiperidine-3-carboxylate
CID 142505311
butyl 4-oxopiperidine-3-carboxylate
CID 139747307
ethyl (3R)-4-oxoazepane-3-carboxylate
CID 34178972
tert-butyl (3R)-4-oxooxolane-3-carboxylate
CID 86334856
tert-butyl 3-methylpiperidine-4-carboxylate
CID 3356505
tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91040516
tert-butyl (3R)-5-oxopyrrolidine-3-carboxylate
CID 124575955
tert-butyl 1-oxo-1,4-thiazinane-2-carboxylate
CID 175467340
tert-butyl (3R,4R)-3-hydroxypiperidine-4-carboxylate
CID 96860128

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride (CID 133061563) is tert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride is CC(C)(C)OC(=O)C1CNCCC1=O.Cl.
What is the InChIKey of tert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride?
The InChIKey is IOJZSYPABCOQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3.ClH/c1-10(2,3)14-9(13)7-6-11-5-4-8(7)12;/h7,11H,4-6H2,1-3H3;1H.
What are the key properties of tert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride?
tert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride has a molecular weight of 235.71 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxopiperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 133061563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).