ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate

C13H23NO3 — CID 55005582

IUPACethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)CC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-5-17-12(16)10-7-6-8-14(10)11(15)9-13(2,3)4/h10H,5-9H2,1-4H3
InChIKeyPWRZVPJXYVEKPS-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.98
Rot. Bonds3

About ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate

ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate (PubChem CID 55005582) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
PubChem CID55005582
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)CC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-5-17-12(16)10-7-6-8-14(10)11(15)9-13(2,3)4/h10H,5-9H2,1-4H3
InChIKeyPWRZVPJXYVEKPS-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate
CID 62591032
ethyl 1-(2-methoxy-2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 103021763
1-[6-(2-ethoxycarbonylpyrrolidin-1-yl)-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 22398183
ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 114875756
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
ethyl 1-(4-methylpiperidine-2-carbonyl)piperidine-2-carboxylate
CID 114423535
ethyl 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carboxylate
CID 103929382
ethyl 1-(tricyclo[3.2.1.02,4]octane-3-carbonyl)pyrrolidine-2-carboxylate
CID 103913398
ethyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
CID 86238608

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate (CID 55005582) is ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)CC(C)(C)C.
What is the InChIKey of ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is PWRZVPJXYVEKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-17-12(16)10-7-6-8-14(10)11(15)9-13(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate?
ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55005582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).