(4-tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate

C18H25NO3 — CID 2998411

IUPAC(4-tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)C1CCC(=O)N1
InChIInChI=1S/C18H25NO3/c1-11-8-13(18(3,4)5)9-12(2)14(11)10-22-17(21)15-6-7-16(20)19-15/h8-9,15H,6-7,10H2,1-5H3,(H,19,20)
InChIKeyVYTIXNRCBXDAIV-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.92
Rot. Bonds3

About (4-tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate

(4-tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate (PubChem CID 2998411) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate
PubChem CID2998411
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)C1CCC(=O)N1
InChIInChI=1S/C18H25NO3/c1-11-8-13(18(3,4)5)9-12(2)14(11)10-22-17(21)15-6-7-16(20)19-15/h8-9,15H,6-7,10H2,1-5H3,(H,19,20)
InChIKeyVYTIXNRCBXDAIV-UHFFFAOYSA-N
XLogP2.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate (CID 2998411) is (4-tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate is Cc1cc(C(C)(C)C)cc(C)c1COC(=O)C1CCC(=O)N1.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate?
The InChIKey is VYTIXNRCBXDAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-11-8-13(18(3,4)5)9-12(2)14(11)10-22-17(21)15-6-7-16(20)19-15/h8-9,15H,6-7,10H2,1-5H3,(H,19,20).
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate?
(4-tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 2998411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).