ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate

C12H17N3O4 — CID 43316014

IUPACethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(=O)NCC#N)C1
InChIInChI=1S/C12H17N3O4/c1-2-19-12(18)9-4-3-7-15(8-9)11(17)10(16)14-6-5-13/h9H,2-4,6-8H2,1H3,(H,14,16)
InChIKeyJEWQFIRKIPOVBN-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.57
Rot. Bonds3

About ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate

ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate (PubChem CID 43316014) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate
PubChem CID43316014
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Nameethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(=O)NCC#N)C1
InChIInChI=1S/C12H17N3O4/c1-2-19-12(18)9-4-3-7-15(8-9)11(17)10(16)14-6-5-13/h9H,2-4,6-8H2,1H3,(H,14,16)
InChIKeyJEWQFIRKIPOVBN-UHFFFAOYSA-N
XLogP-0.57
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperidine-3-carboxylate
CID 108521928
1-[2-(cyanomethylamino)-2-oxoacetyl]-N-methylpiperidine-3-carboxamide
CID 103195511
3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874
ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108519415
ethyl 1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 4778007
ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate
CID 43424005
ethyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 108521881
ethyl 1-[2-(4-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513134
ethyl 1-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108515542
ethyl 1-[2-(2,4-dimethoxyanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108521872
ethyl (3S)-1-(diethylcarbamoyl)piperidine-3-carboxylate
CID 7378827
ethyl 1-(2-amino-2-ethylbutanoyl)piperidine-3-carboxylate
CID 79810016

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate (CID 43316014) is ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(=O)NCC#N)C1.
What is the InChIKey of ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate?
The InChIKey is JEWQFIRKIPOVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-19-12(18)9-4-3-7-15(8-9)11(17)10(16)14-6-5-13/h9H,2-4,6-8H2,1H3,(H,14,16).
What are the key properties of ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate?
ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate has a molecular weight of 267.28 g/mol, XLogP of -0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 43316014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).