ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate

C8H14N2O3 — CID 62068517

IUPACethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(N)C1
InChIInChI=1S/C8H14N2O3/c1-2-13-8(12)7(11)10-4-3-6(9)5-10/h6H,2-5,9H2,1H3
InChIKeyPYZMUKLRRYONSQ-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.89
Rot. Bonds1

About ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate

ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate (PubChem CID 62068517) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate
PubChem CID62068517
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Nameethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(N)C1
InChIInChI=1S/C8H14N2O3/c1-2-13-8(12)7(11)10-4-3-6(9)5-10/h6H,2-5,9H2,1H3
InChIKeyPYZMUKLRRYONSQ-UHFFFAOYSA-N
XLogP-0.89
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.89
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-(4-aminopiperidin-1-yl)-2-oxoacetate
CID 61403502
ethyl 2-(3-aminopiperidin-1-yl)-2-oxoacetate;hydrochloride
CID 75526665
ethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate
CID 117126470
ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate
CID 63174646
ethyl 3-aminopiperidine-1-carboxylate
CID 10103615
ethyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoacetate
CID 7027814
ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate
CID 79945645
ethyl 2-(4-cyclopropylpiperazin-1-yl)-2-oxoacetate
CID 61443814
ethyl 2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoacetate
CID 63615548
ethyl 2-(2-methylmorpholin-4-yl)-2-oxoacetate
CID 60893749
ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate
CID 58135902
(4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate
CID 116819452

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate (CID 62068517) is ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate is CCOC(=O)C(=O)N1CCC(N)C1.
What is the InChIKey of ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate?
The InChIKey is PYZMUKLRRYONSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-2-13-8(12)7(11)10-4-3-6(9)5-10/h6H,2-5,9H2,1H3.
What are the key properties of ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate?
ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate has a molecular weight of 186.21 g/mol, XLogP of -0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate is sourced from PubChem (CID 62068517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).