2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate

C20H29NO3 — CID 123854954

IUPAC2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate
SMILESCCCC1(C(=O)OCC(C)C)CC(=O)N(c2c(C)cccc2C)C1
InChIInChI=1S/C20H29NO3/c1-6-10-20(19(23)24-12-14(2)3)11-17(22)21(13-20)18-15(4)8-7-9-16(18)5/h7-9,14H,6,10-13H2,1-5H3
InChIKeyDLZKDGZWGFZCGQ-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.03
Rot. Bonds6

About 2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate

2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate (PubChem CID 123854954) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate
PubChem CID123854954
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate
SMILESCCCC1(C(=O)OCC(C)C)CC(=O)N(c2c(C)cccc2C)C1
InChIInChI=1S/C20H29NO3/c1-6-10-20(19(23)24-12-14(2)3)11-17(22)21(13-20)18-15(4)8-7-9-16(18)5/h7-9,14H,6,10-13H2,1-5H3
InChIKeyDLZKDGZWGFZCGQ-UHFFFAOYSA-N
XLogP4.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate?
The IUPAC name of 2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate (CID 123854954) is 2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate?
The canonical SMILES for 2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate is CCCC1(C(=O)OCC(C)C)CC(=O)N(c2c(C)cccc2C)C1.
What is the InChIKey of 2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate?
The InChIKey is DLZKDGZWGFZCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-6-10-20(19(23)24-12-14(2)3)11-17(22)21(13-20)18-15(4)8-7-9-16(18)5/h7-9,14H,6,10-13H2,1-5H3.
What are the key properties of 2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate?
2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate is sourced from PubChem (CID 123854954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).