1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate

C28H33BrFNO5 — CID 90830067

IUPAC1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(CC=CCBr)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H33BrFNO5/c1-27(2,3)36-26(33)31-24(15-17-28(31,25(32)34-4)16-7-8-18-29)20-11-13-22(14-12-20)35-19-21-9-5-6-10-23(21)30/h5-14,24H,15-19H2,1-4H3/t24-,28+/m1/s1
InChIKeyMBDBKWNJDQYXGU-YWEHKCAJSA-N
MW562.48 g/mol
LogP6.73
Rot. Bonds8

About 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 90830067) has the molecular formula C28H33BrFNO5 and a molecular weight of 562.48 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate
PubChem CID90830067
Molecular FormulaC28H33BrFNO5
Molecular Weight562.48 g/mol
Exact Mass561.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(CC=CCBr)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H33BrFNO5/c1-27(2,3)36-26(33)31-24(15-17-28(31,25(32)34-4)16-7-8-18-29)20-11-13-22(14-12-20)35-19-21-9-5-6-10-23(21)30/h5-14,24H,15-19H2,1-4H3/t24-,28+/m1/s1
InChIKeyMBDBKWNJDQYXGU-YWEHKCAJSA-N
XLogP6.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.48
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 1-acetyl-2-(4-methoxybenzyl)pyrrolidine-2-carboxylate
CID 46884616
Benzyl 1-acetyl-2-(4-methoxy-3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884701
methyl (2R)-2-[[2-(3-fluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
CID 134130479
methyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
CID 134130956
methyl (2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
CID 134131406
(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methylpyrrolidine-2-carboxamide
CID 68410014
methyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
CID 134130014
methyl (2R)-2-[[2-(2,4-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
CID 134130106
methyl (2R)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
CID 134130711
methyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
CID 134130754
methyl (2R)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
CID 134130904
methyl (2R)-2-[[2-(2,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
CID 134131280

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate (CID 90830067) is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1(CC=CCBr)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is MBDBKWNJDQYXGU-YWEHKCAJSA-N. The full InChI is InChI=1S/C28H33BrFNO5/c1-27(2,3)36-26(33)31-24(15-17-28(31,25(32)34-4)16-7-8-18-29)20-11-13-22(14-12-20)35-19-21-9-5-6-10-23(21)30/h5-14,24H,15-19H2,1-4H3/t24-,28+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 562.48 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 90830067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).