2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate

C24H28FNO4 — CID 176761500

IUPAC2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Cc2cccc(F)c2)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H28FNO4/c1-24(2,3)30-23(28)26-15-19(12-18-10-7-11-20(25)13-18)14-21(26)22(27)29-16-17-8-5-4-6-9-17/h4-11,13,19,21H,12,14-16H2,1-3H3/t19-,21+/m0/s1
InChIKeyXQIFATLIAQLKJY-PZJWPPBQSA-N
MW413.49 g/mol
LogP4.74
Rot. Bonds5

About 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 176761500) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID176761500
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Cc2cccc(F)c2)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H28FNO4/c1-24(2,3)30-23(28)26-15-19(12-18-10-7-11-20(25)13-18)14-21(26)22(27)29-16-17-8-5-4-6-9-17/h4-11,13,19,21H,12,14-16H2,1-3H3/t19-,21+/m0/s1
InChIKeyXQIFATLIAQLKJY-PZJWPPBQSA-N
XLogP4.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
O1-benzyl O2-tert-butyl 2-benzylazetidine-1,2-dicarboxylate
CID 3009564
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 70692143
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
2-Fluorobenzyl (2-oxo-4-phenyl-1-pyrrolidinyl)acetate
CID 2943317
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615
Benzyl 1-acetyl-2-(4-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884617

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate (CID 176761500) is 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@@H](Cc2cccc(F)c2)C[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is XQIFATLIAQLKJY-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-24(2,3)30-23(28)26-15-19(12-18-10-7-11-20(25)13-18)14-21(26)22(27)29-16-17-8-5-4-6-9-17/h4-11,13,19,21H,12,14-16H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 413.49 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 176761500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).