ethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate

C10H18N2O3 — CID 117126470

IUPACethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCCC(CN)C1
InChIInChI=1S/C10H18N2O3/c1-2-15-10(14)9(13)12-5-3-4-8(6-11)7-12/h8H,2-7,11H2,1H3
InChIKeyWEVCRFYXGBJTPX-UHFFFAOYSA-N
MW214.26 g/mol
LogP-0.25
Rot. Bonds2

About ethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate

ethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate (PubChem CID 117126470) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate
PubChem CID117126470
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Nameethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCCC(CN)C1
InChIInChI=1S/C10H18N2O3/c1-2-15-10(14)9(13)12-5-3-4-8(6-11)7-12/h8H,2-7,11H2,1H3
InChIKeyWEVCRFYXGBJTPX-UHFFFAOYSA-N
XLogP-0.25
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-aminopiperidin-1-yl)-2-oxoacetate;hydrochloride
CID 75526665
ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate
CID 62068517
ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate
CID 79945645
1-[3-(aminomethyl)piperidin-1-yl]-2-ethoxypropan-1-one;hydrochloride
CID 119465088
3-(aminomethyl)-N-ethyl-N-methylpiperidine-1-carboxamide
CID 79159626
3-(aminomethyl)piperidine-1-carboxamide;hydrochloride
CID 119031368
ethyl 2-(4-aminopiperidin-1-yl)-2-oxoacetate
CID 61403502
ethyl 3-aminopiperidine-1-carboxylate
CID 10103615
ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate
CID 124705532
ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate
CID 63174646
[3-(aminomethyl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66476448
1-[3-(aminomethyl)piperidin-1-yl]-2-propan-2-yloxyethanone
CID 112701233

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate (CID 117126470) is ethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCCC(CN)C1.
What is the InChIKey of ethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate?
The InChIKey is WEVCRFYXGBJTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-2-15-10(14)9(13)12-5-3-4-8(6-11)7-12/h8H,2-7,11H2,1H3.
What are the key properties of ethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate?
ethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate has a molecular weight of 214.26 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 117126470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).