(2-methylpropan-2-yl)oxycarbonyl 3-methyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylate

C24H27NO5 — CID 123585799

IUPAC(2-methylpropan-2-yl)oxycarbonyl 3-methyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)OC(=O)C1(C)CC(Cc2ccc(-c3ccccc3)cc2)NC1=O
InChIInChI=1S/C24H27NO5/c1-23(2,3)30-22(28)29-21(27)24(4)15-19(25-20(24)26)14-16-10-12-18(13-11-16)17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,25,26)
InChIKeyWCSDVTMZOKJWCB-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.27
Rot. Bonds4

About (2-methylpropan-2-yl)oxycarbonyl 3-methyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylate

(2-methylpropan-2-yl)oxycarbonyl 3-methyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylate (PubChem CID 123585799) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl 3-methyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl 3-methyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylate
PubChem CID123585799
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl 3-methyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)OC(=O)C1(C)CC(Cc2ccc(-c3ccccc3)cc2)NC1=O
InChIInChI=1S/C24H27NO5/c1-23(2,3)30-22(28)29-21(27)24(4)15-19(25-20(24)26)14-16-10-12-18(13-11-16)17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,25,26)
InChIKeyWCSDVTMZOKJWCB-UHFFFAOYSA-N
XLogP4.27
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 161226579
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959646
(3S,5R)-3-(hydroxymethyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-ol
CID 129189553
3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 3024932
methyl 2-methyl-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methyl]cyclopropyl]propanoate
CID 143834442
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70974571
formic acid;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;propane
CID 143719686
tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 14504091
tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate
CID 110134553
tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 53312072
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 3-methyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 3-methyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylate (CID 123585799) is (2-methylpropan-2-yl)oxycarbonyl 3-methyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl 3-methyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl 3-methyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylate is CC(C)(C)OC(=O)OC(=O)C1(C)CC(Cc2ccc(-c3ccccc3)cc2)NC1=O.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl 3-methyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is WCSDVTMZOKJWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-23(2,3)30-22(28)29-21(27)24(4)15-19(25-20(24)26)14-16-10-12-18(13-11-16)17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,25,26).
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl 3-methyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylate?
(2-methylpropan-2-yl)oxycarbonyl 3-methyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl 3-methyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 123585799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).