tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane

C24H31NO3 — CID 145264211

IUPACtert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1C(=O)CCC1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H25NO3.C2H6/c1-22(2,3)26-21(25)23-19(13-14-20(23)24)15-16-9-11-18(12-10-16)17-7-5-4-6-8-17;1-2/h4-12,19H,13-15H2,1-3H3;1-2H3
InChIKeyXQMVQULKWFFZCJ-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.85
Rot. Bonds3

About tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane

tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane (PubChem CID 145264211) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
PubChem CID145264211
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Nametert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1C(=O)CCC1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H25NO3.C2H6/c1-22(2,3)26-21(25)23-19(13-14-20(23)24)15-16-9-11-18(12-10-16)17-7-5-4-6-8-17;1-2/h4-12,19H,13-15H2,1-3H3;1-2H3
InChIKeyXQMVQULKWFFZCJ-UHFFFAOYSA-N
XLogP5.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane (CID 145264211) is tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1C(=O)CCC1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane?
The InChIKey is XQMVQULKWFFZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3.C2H6/c1-22(2,3)26-21(25)23-19(13-14-20(23)24)15-16-9-11-18(12-10-16)17-7-5-4-6-8-17;1-2/h4-12,19H,13-15H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane?
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane has a molecular weight of 381.52 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 145264211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).