methyl 2-(3-oxobutyl)pyrrolidine-1-carboxylate

C10H17NO3 — CID 581950

IUPACmethyl 2-(3-oxobutyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1CCC(C)=O
InChIInChI=1S/C10H17NO3/c1-8(12)5-6-9-4-3-7-11(9)10(13)14-2/h9H,3-7H2,1-2H3
InChIKeyOATVXTDSKUADLN-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.59
Rot. Bonds3

About methyl 2-(3-oxobutyl)pyrrolidine-1-carboxylate

methyl 2-(3-oxobutyl)pyrrolidine-1-carboxylate (PubChem CID 581950) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl 2-(3-oxobutyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-oxobutyl)pyrrolidine-1-carboxylate
PubChem CID581950
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl 2-(3-oxobutyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1CCC(C)=O
InChIInChI=1S/C10H17NO3/c1-8(12)5-6-9-4-3-7-11(9)10(13)14-2/h9H,3-7H2,1-2H3
InChIKeyOATVXTDSKUADLN-UHFFFAOYSA-N
XLogP1.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxobutyl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-(3-oxobutyl)pyrrolidine-1-carboxylate (CID 581950) is methyl 2-(3-oxobutyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-(3-oxobutyl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-(3-oxobutyl)pyrrolidine-1-carboxylate is COC(=O)N1CCCC1CCC(C)=O.
What is the InChIKey of methyl 2-(3-oxobutyl)pyrrolidine-1-carboxylate?
The InChIKey is OATVXTDSKUADLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-8(12)5-6-9-4-3-7-11(9)10(13)14-2/h9H,3-7H2,1-2H3.
What are the key properties of methyl 2-(3-oxobutyl)pyrrolidine-1-carboxylate?
methyl 2-(3-oxobutyl)pyrrolidine-1-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxobutyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 581950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).