(3,3-dimethyl-2-oxobutyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C18H23NO4 — CID 650701

IUPAC(3,3-dimethyl-2-oxobutyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OCC(=O)C(C)(C)C)CC2=O)cc1
InChIInChI=1S/C18H23NO4/c1-12-5-7-14(8-6-12)19-10-13(9-16(19)21)17(22)23-11-15(20)18(2,3)4/h5-8,13H,9-11H2,1-4H3
InChIKeyMNNISGGALVRDEF-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.51
Rot. Bonds4

About (3,3-dimethyl-2-oxobutyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

(3,3-dimethyl-2-oxobutyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 650701) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID650701
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(3,3-dimethyl-2-oxobutyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OCC(=O)C(C)(C)C)CC2=O)cc1
InChIInChI=1S/C18H23NO4/c1-12-5-7-14(8-6-12)19-10-13(9-16(19)21)17(22)23-11-15(20)18(2,3)4/h5-8,13H,9-11H2,1-4H3
InChIKeyMNNISGGALVRDEF-UHFFFAOYSA-N
XLogP2.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 650701) is (3,3-dimethyl-2-oxobutyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2CC(C(=O)OCC(=O)C(C)(C)C)CC2=O)cc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MNNISGGALVRDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12-5-7-14(8-6-12)19-10-13(9-16(19)21)17(22)23-11-15(20)18(2,3)4/h5-8,13H,9-11H2,1-4H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
(3,3-dimethyl-2-oxobutyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 650701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).