dimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate

C12H19NO6 — CID 11219528

IUPACdimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C1CCCN1C(=O)OC
InChIInChI=1S/C12H19NO6/c1-17-10(14)7-8(11(15)18-2)9-5-4-6-13(9)12(16)19-3/h8-9H,4-7H2,1-3H3
InChIKeyLKURVQWWVJMWQV-UHFFFAOYSA-N
MW273.28 g/mol
LogP0.57
Rot. Bonds4

About dimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate

dimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate (PubChem CID 11219528) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is dimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate
PubChem CID11219528
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namedimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C1CCCN1C(=O)OC
InChIInChI=1S/C12H19NO6/c1-17-10(14)7-8(11(15)18-2)9-5-4-6-13(9)12(16)19-3/h8-9H,4-7H2,1-3H3
InChIKeyLKURVQWWVJMWQV-UHFFFAOYSA-N
XLogP0.57
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
CID 10755571
methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11008581
Methyl 2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 11344937
Tert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
CID 85374092
Methyl 2-[3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 102021666
Methyl 2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 102021667
Tert-butyl 2-(4-methoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
CID 135005843
Tert-butyl 2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 135006140
Methyl 2-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 164683858
methyl (2R,3S)-5-oxo-2-pentylpyrrolidine-3-carboxylate
CID 12038573
Methyl 3-[2-(3-methoxy-3-oxopropyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoate
CID 20614727
Methyl 3-[2-(2-methoxy-2-oxoethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoate
CID 20614728

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate?
The IUPAC name of dimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate (CID 11219528) is dimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate.
What is the SMILES notation for dimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate?
The canonical SMILES for dimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate is COC(=O)CC(C(=O)OC)C1CCCN1C(=O)OC.
What is the InChIKey of dimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate?
The InChIKey is LKURVQWWVJMWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-17-10(14)7-8(11(15)18-2)9-5-4-6-13(9)12(16)19-3/h8-9H,4-7H2,1-3H3.
What are the key properties of dimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate?
dimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate has a molecular weight of 273.28 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate is sourced from PubChem (CID 11219528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).