2-O-benzyl 1-O-tert-butyl (2R,4R)-4-fluoro-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate

C24H27F2NO5 — CID 176761612

IUPAC2-O-benzyl 1-O-tert-butyl (2R,4R)-4-fluoro-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(O)[C@@](F)(Cc2ccc(F)cc2)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H27F2NO5/c1-23(2,3)32-22(30)27-19(20(28)31-15-17-7-5-4-6-8-17)14-24(26,21(27)29)13-16-9-11-18(25)12-10-16/h4-12,19,21,29H,13-15H2,1-3H3/t19-,21?,24-/m1/s1
InChIKeyDUVUPWJWUUAYRY-PBFVZKOQSA-N
MW447.48 g/mol
LogP4.15
Rot. Bonds5

About 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-fluoro-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2R,4R)-4-fluoro-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 176761612) has the molecular formula C24H27F2NO5 and a molecular weight of 447.48 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-fluoro-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2R,4R)-4-fluoro-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID176761612
Molecular FormulaC24H27F2NO5
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name2-O-benzyl 1-O-tert-butyl (2R,4R)-4-fluoro-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(O)[C@@](F)(Cc2ccc(F)cc2)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H27F2NO5/c1-23(2,3)32-22(30)27-19(20(28)31-15-17-7-5-4-6-8-17)14-24(26,21(27)29)13-16-9-11-18(25)12-10-16/h4-12,19,21,29H,13-15H2,1-3H3/t19-,21?,24-/m1/s1
InChIKeyDUVUPWJWUUAYRY-PBFVZKOQSA-N
XLogP4.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 1-acetyl-2-(4-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884617
Benzyl 1-acetyl-2-(4-fluorobenzyl)pyrrolidine-2-carboxylate
CID 46884646
Benzyl 1-acetyl-2-(3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884675
Benzyl 1-acetyl-2-(4-fluoro-3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884700
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687
Benzyl 1-acetyl-2-phenethylpyrrolidine-2-carboxylate
CID 46884561
Benzyl 2-benzyl-1-propionylpyrrolidine-2-carboxylate
CID 46884740
1-Phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884791
4-(Trifluoromethyl)benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884871
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-fluoro-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-fluoro-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate (CID 176761612) is 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-fluoro-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-fluoro-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-fluoro-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C(O)[C@@](F)(Cc2ccc(F)cc2)C[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-fluoro-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is DUVUPWJWUUAYRY-PBFVZKOQSA-N. The full InChI is InChI=1S/C24H27F2NO5/c1-23(2,3)32-22(30)27-19(20(28)31-15-17-7-5-4-6-8-17)14-24(26,21(27)29)13-16-9-11-18(25)12-10-16/h4-12,19,21,29H,13-15H2,1-3H3/t19-,21?,24-/m1/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-fluoro-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-fluoro-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 447.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-fluoro-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 176761612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).