ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate

C12H22N2O3 — CID 63174646

IUPACethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(N(CC)CC)C1
InChIInChI=1S/C12H22N2O3/c1-4-13(5-2)10-7-8-14(9-10)11(15)12(16)17-6-3/h10H,4-9H2,1-3H3
InChIKeyCCYLIKRKBYKSCU-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.49
Rot. Bonds4

About ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate

ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate (PubChem CID 63174646) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate
PubChem CID63174646
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nameethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(N(CC)CC)C1
InChIInChI=1S/C12H22N2O3/c1-4-13(5-2)10-7-8-14(9-10)11(15)12(16)17-6-3/h10H,4-9H2,1-3H3
InChIKeyCCYLIKRKBYKSCU-UHFFFAOYSA-N
XLogP0.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.49
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

2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetic acid
CID 63175274
ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate
CID 62068517
1-[3-(diethylamino)pyrrolidin-1-yl]-2-ethoxyethanone
CID 64592292
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
(2S)-2-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 63167021
3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;dihydrochloride
CID 119843250
3-amino-1-[3-(diethylamino)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502802
ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate
CID 79945645
2-(4-aminophenoxy)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 63168515
ethyl 2-(4-cyclopropylpiperazin-1-yl)-2-oxoacetate
CID 61443814

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate (CID 63174646) is ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCC(N(CC)CC)C1.
What is the InChIKey of ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate?
The InChIKey is CCYLIKRKBYKSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-13(5-2)10-7-8-14(9-10)11(15)12(16)17-6-3/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate?
ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate has a molecular weight of 242.32 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 63174646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).