dibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate

C26H34FNO5Si — CID 77462489

IUPACdibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)[Si](C)(C)OC1C(F)CN(C(=O)OCc2ccccc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C26H34FNO5Si/c1-26(2,3)34(4,5)33-23-21(27)16-28(25(30)32-18-20-14-10-7-11-15-20)22(23)24(29)31-17-19-12-8-6-9-13-19/h6-15,21-23H,16-18H2,1-5H3
InChIKeyTWMRAGSRHXXFQA-UHFFFAOYSA-N
MW487.64 g/mol
LogP5.48
Rot. Bonds7

About dibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate

dibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate (PubChem CID 77462489) has the molecular formula C26H34FNO5Si and a molecular weight of 487.64 g/mol. Its IUPAC name is dibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate
PubChem CID77462489
Molecular FormulaC26H34FNO5Si
Molecular Weight487.64 g/mol
Exact Mass487.22
IUPAC Namedibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)[Si](C)(C)OC1C(F)CN(C(=O)OCc2ccccc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C26H34FNO5Si/c1-26(2,3)34(4,5)33-23-21(27)16-28(25(30)32-18-20-14-10-7-11-15-20)22(23)24(29)31-17-19-12-8-6-9-13-19/h6-15,21-23H,16-18H2,1-5H3
InChIKeyTWMRAGSRHXXFQA-UHFFFAOYSA-N
XLogP5.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
1-Benzyl 2-ethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 14735129
2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
CID 7019799
2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
CID 11727918
2-benzyl 1-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate
CID 15547570
(2R,3R)-3-Fluoro-pyrrolidine-1,2-dicarboxylic acid 2-benzyl ester 1-tert-butyl ester
CID 68284516
3,3-Difluoropyrrolidine-1,2-dicarboxylic acid 1-benzyl 2-tert-butyl ester
CID 118865475
N-Boc (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-2-carboxylic acid benzyl ester
CID 134358842
N-Boc (2R,3R,4R)-3-fluoro-4-hydroxypyrrolidine-2-carboxylic acid benzyl ester
CID 139427142
2-O-benzyl 1-O-tert-butyl (2R)-3-fluoro-4-oxopyrrolidine-1,2-dicarboxylate
CID 139427143
Benzyl (2R,3S,4R)-1-Boc-3-fluoro-4-hydroxypyrrolidine-2-carboxylate
CID 139427144
1-Benzyl 2-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 86085

Frequently Asked Questions

What is the IUPAC name of dibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of dibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate (CID 77462489) is dibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate is CC(C)(C)[Si](C)(C)OC1C(F)CN(C(=O)OCc2ccccc2)C1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is TWMRAGSRHXXFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO5Si/c1-26(2,3)34(4,5)33-23-21(27)16-28(25(30)32-18-20-14-10-7-11-15-20)22(23)24(29)31-17-19-12-8-6-9-13-19/h6-15,21-23H,16-18H2,1-5H3.
What are the key properties of dibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate?
dibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 487.64 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 77462489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).