(1-cyanocyclobutyl) 2-(3-methylpiperidin-1-yl)-2-oxoacetate

C13H18N2O3 — CID 119038616

IUPAC(1-cyanocyclobutyl) 2-(3-methylpiperidin-1-yl)-2-oxoacetate
SMILESCC1CCCN(C(=O)C(=O)OC2(C#N)CCC2)C1
InChIInChI=1S/C13H18N2O3/c1-10-4-2-7-15(8-10)11(16)12(17)18-13(9-14)5-3-6-13/h10H,2-8H2,1H3
InChIKeyGPJDPPUEGTVNEQ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.23
Rot. Bonds1

About (1-cyanocyclobutyl) 2-(3-methylpiperidin-1-yl)-2-oxoacetate

(1-cyanocyclobutyl) 2-(3-methylpiperidin-1-yl)-2-oxoacetate (PubChem CID 119038616) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (1-cyanocyclobutyl) 2-(3-methylpiperidin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Name(1-cyanocyclobutyl) 2-(3-methylpiperidin-1-yl)-2-oxoacetate
PubChem CID119038616
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(1-cyanocyclobutyl) 2-(3-methylpiperidin-1-yl)-2-oxoacetate
SMILESCC1CCCN(C(=O)C(=O)OC2(C#N)CCC2)C1
InChIInChI=1S/C13H18N2O3/c1-10-4-2-7-15(8-10)11(16)12(17)18-13(9-14)5-3-6-13/h10H,2-8H2,1H3
InChIKeyGPJDPPUEGTVNEQ-UHFFFAOYSA-N
XLogP1.23
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate
CID 75480937
ethane;1-(3-methylpiperidine-1-carbonyl)cyclopropane-1-carbonitrile
CID 144937315
1-(3,5-dimethylpiperidin-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
CID 108520535
[1-(3-methylpiperidine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
CID 108972017
3-methylpiperidine-1-carboxylic acid
CID 22047728
methyl 2-(4-methylazepan-1-yl)-2-oxoacetate
CID 112617256
(1-aminocyclopropyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 89395545
1-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
CID 108522373
ethane;1-(3-methylpiperidin-1-yl)ethanone
CID 91356589
ethane;1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 176561282
3-methylpiperidine-1-carboxamide
CID 16786142
(Z)-3-(3-methylpiperidin-1-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862307

Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclobutyl) 2-(3-methylpiperidin-1-yl)-2-oxoacetate?
The IUPAC name of (1-cyanocyclobutyl) 2-(3-methylpiperidin-1-yl)-2-oxoacetate (CID 119038616) is (1-cyanocyclobutyl) 2-(3-methylpiperidin-1-yl)-2-oxoacetate.
What is the SMILES notation for (1-cyanocyclobutyl) 2-(3-methylpiperidin-1-yl)-2-oxoacetate?
The canonical SMILES for (1-cyanocyclobutyl) 2-(3-methylpiperidin-1-yl)-2-oxoacetate is CC1CCCN(C(=O)C(=O)OC2(C#N)CCC2)C1.
What is the InChIKey of (1-cyanocyclobutyl) 2-(3-methylpiperidin-1-yl)-2-oxoacetate?
The InChIKey is GPJDPPUEGTVNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-4-2-7-15(8-10)11(16)12(17)18-13(9-14)5-3-6-13/h10H,2-8H2,1H3.
What are the key properties of (1-cyanocyclobutyl) 2-(3-methylpiperidin-1-yl)-2-oxoacetate?
(1-cyanocyclobutyl) 2-(3-methylpiperidin-1-yl)-2-oxoacetate has a molecular weight of 250.30 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclobutyl) 2-(3-methylpiperidin-1-yl)-2-oxoacetate is sourced from PubChem (CID 119038616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).