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

C13H23NO3 — CID 114875756

IUPACethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)CC(C)CC
InChIInChI=1S/C13H23NO3/c1-4-10(3)9-12(15)14-8-6-7-11(14)13(16)17-5-2/h10-11H,4-9H2,1-3H3
InChIKeyGNDJRFJCJQHICR-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.98
Rot. Bonds5

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

ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate (PubChem CID 114875756) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate
PubChem CID114875756
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)CC(C)CC
InChIInChI=1S/C13H23NO3/c1-4-10(3)9-12(15)14-8-6-7-11(14)13(16)17-5-2/h10-11H,4-9H2,1-3H3
InChIKeyGNDJRFJCJQHICR-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
1-(3-methylpentanoyl)piperidine-2-carbothioamide
CID 114874825
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 55005582
ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate
CID 62591032
1-[6-(2-ethoxycarbonylpyrrolidin-1-yl)-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 22398183
1-[2-(1-aminoethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 114875604
ethyl 1-(2,3-dimethylbutanoyl)piperidine-2-carboxylate
CID 78958335
ethyl 1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 55006105
2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid
CID 55096838
ethyl 1-(2-methoxypropanoyl)piperidine-2-carboxylate
CID 112688316

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate (CID 114875756) is ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)CC(C)CC.
What is the InChIKey of ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate?
The InChIKey is GNDJRFJCJQHICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-10(3)9-12(15)14-8-6-7-11(14)13(16)17-5-2/h10-11H,4-9H2,1-3H3.
What are the key properties of ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate?
ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 114875756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).