ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate

C12H21NO4 — CID 62591032

IUPACethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate
SMILESCCOCCC(=O)N1CCCC1C(=O)OCC
InChIInChI=1S/C12H21NO4/c1-3-16-9-7-11(14)13-8-5-6-10(13)12(15)17-4-2/h10H,3-9H2,1-2H3
InChIKeyFQQJCWDQMKMJEM-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.97
Rot. Bonds6

About ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate

ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate (PubChem CID 62591032) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate
PubChem CID62591032
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate
SMILESCCOCCC(=O)N1CCCC1C(=O)OCC
InChIInChI=1S/C12H21NO4/c1-3-16-9-7-11(14)13-8-5-6-10(13)12(15)17-4-2/h10H,3-9H2,1-2H3
InChIKeyFQQJCWDQMKMJEM-UHFFFAOYSA-N
XLogP0.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate
CID 78991952
methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate
CID 112729164
1-[6-(2-ethoxycarbonylpyrrolidin-1-yl)-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 22398183
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 55005582
ethyl 1-(2-ethoxyethyl)pyrrolidine-2-carboxylate
CID 62028361
ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 114875756
methyl 1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 62590989
ethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate
CID 79139119
ethyl 1-(pyrrolidine-1-carbonyl)piperidine-2-carboxylate
CID 113331358

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate (CID 62591032) is ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate is CCOCCC(=O)N1CCCC1C(=O)OCC.
What is the InChIKey of ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is FQQJCWDQMKMJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-16-9-7-11(14)13-8-5-6-10(13)12(15)17-4-2/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate?
ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 62591032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).