ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate

C9H15NO3 — CID 60973596

IUPACethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCCC1C
InChIInChI=1S/C9H15NO3/c1-3-13-9(12)8(11)10-6-4-5-7(10)2/h7H,3-6H2,1-2H3
InChIKeyNIJOFHHKTWLVIP-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.56
Rot. Bonds1

About ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate

ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate (PubChem CID 60973596) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate
PubChem CID60973596
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCCC1C
InChIInChI=1S/C9H15NO3/c1-3-13-9(12)8(11)10-6-4-5-7(10)2/h7H,3-6H2,1-2H3
InChIKeyNIJOFHHKTWLVIP-UHFFFAOYSA-N
XLogP0.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoacetate
CID 110285927
ethyl 2-[2-(oxan-2-yl)pyrrolidin-1-yl]-2-oxoacetate
CID 165478012
2-methyl-1-[(2S)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 89291831
3-amino-1-(2-methylpiperidin-1-yl)propan-1-one
CID 16796103
2-amino-1-(2-methylpiperidin-1-yl)ethanone
CID 24708863
ethyl 2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetate
CID 134055468
[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl] acetate
CID 71416331
N-(2-aminoethyl)-2-(2-methylpyrrolidin-1-yl)-2-oxoacetamide
CID 60973782
ethyl 2-(3-aminopiperidin-1-yl)-2-oxoacetate;hydrochloride
CID 75526665
ethyl 2-(2,5-dimethylmorpholin-4-yl)-2-oxoacetate
CID 60893385
propan-2-yl 2-methylpyrrolidine-1-carboxylate
CID 58164988
ethyl 2-(4-aminopiperidin-1-yl)-2-oxoacetate
CID 61403502

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate (CID 60973596) is ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate is CCOC(=O)C(=O)N1CCCC1C.
What is the InChIKey of ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate?
The InChIKey is NIJOFHHKTWLVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-13-9(12)8(11)10-6-4-5-7(10)2/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate?
ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate has a molecular weight of 185.22 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate is sourced from PubChem (CID 60973596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).