diethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate

C16H29NO4 — CID 118595668

IUPACdiethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate
SMILESCCOC(=O)C(CCCCN1CCCC1C)C(=O)OCC
InChIInChI=1S/C16H29NO4/c1-4-20-15(18)14(16(19)21-5-2)10-6-7-11-17-12-8-9-13(17)3/h13-14H,4-12H2,1-3H3
InChIKeyIFEODMQXPJNARK-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.38
Rot. Bonds9

About diethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate

diethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate (PubChem CID 118595668) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is diethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate
PubChem CID118595668
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Namediethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate
SMILESCCOC(=O)C(CCCCN1CCCC1C)C(=O)OCC
InChIInChI=1S/C16H29NO4/c1-4-20-15(18)14(16(19)21-5-2)10-6-7-11-17-12-8-9-13(17)3/h13-14H,4-12H2,1-3H3
InChIKeyIFEODMQXPJNARK-UHFFFAOYSA-N
XLogP2.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-methylpyrrolidine;hydrobromide
CID 174642317
1-heptyl-2-methylpyrrolidine;methanesulfonic acid
CID 175584058
2-methyl-1-(5-methylhexyl)piperidine
CID 142939607
diethyl 2-(5-cyclopentylhexyl)propanedioate
CID 70540896
2-methyl-1-pentylazepane
CID 134994557
6-[(2R)-2-methylpyrrolidin-1-yl]hexanoic acid
CID 174674444
1-dodecyl-2-methylpiperidine;methanesulfonic acid
CID 175583651
3-amino-1-(2-methylpiperidin-1-yl)nonadecan-4-one
CID 67873009
1-(5-chloropentyl)-2-methylpyrrolidine
CID 61288938
9-(2-methylpyrrolidin-1-yl)nonane-1-thiol
CID 105343993
1-(2-ethoxyethyl)-2-methylpyrrolidine
CID 175912703
2-amino-4-(2-methylpyrrolidin-1-yl)butan-1-ol
CID 64791163

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate?
The IUPAC name of diethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate (CID 118595668) is diethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate?
The canonical SMILES for diethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate is CCOC(=O)C(CCCCN1CCCC1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate?
The InChIKey is IFEODMQXPJNARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-4-20-15(18)14(16(19)21-5-2)10-6-7-11-17-12-8-9-13(17)3/h13-14H,4-12H2,1-3H3.
What are the key properties of diethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate?
diethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate has a molecular weight of 299.41 g/mol, XLogP of 2.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate is sourced from PubChem (CID 118595668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).