4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate

C22H22BrF2NO4 — CID 177452004

IUPAC4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1N[C@@H](c2ccccc2)[C@@H](C(=O)OCc2ccccc2)[C@@H]1C(F)(F)Br
InChIInChI=1S/C22H22BrF2NO4/c1-2-29-21(28)19-17(22(23,24)25)16(18(26-19)15-11-7-4-8-12-15)20(27)30-13-14-9-5-3-6-10-14/h3-12,16-19,26H,2,13H2,1H3/t16-,17-,18-,19+/m0/s1
InChIKeyXWQUYNRJHIRPCL-CADBVGFASA-N
MW482.32 g/mol
LogP4.23
Rot. Bonds7

About 4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate

4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate (PubChem CID 177452004) has the molecular formula C22H22BrF2NO4 and a molecular weight of 482.32 g/mol. Its IUPAC name is 4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate
PubChem CID177452004
Molecular FormulaC22H22BrF2NO4
Molecular Weight482.32 g/mol
Exact Mass481.07
IUPAC Name4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1N[C@@H](c2ccccc2)[C@@H](C(=O)OCc2ccccc2)[C@@H]1C(F)(F)Br
InChIInChI=1S/C22H22BrF2NO4/c1-2-29-21(28)19-17(22(23,24)25)16(18(26-19)15-11-7-4-8-12-15)20(27)30-13-14-9-5-3-6-10-14/h3-12,16-19,26H,2,13H2,1H3/t16-,17-,18-,19+/m0/s1
InChIKeyXWQUYNRJHIRPCL-CADBVGFASA-N
XLogP4.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-ethyl 2-O-methyl (2S,3S,4S,5R)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 15195778
4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 102590884
benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate
CID 175220855
ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate
CID 140858206
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
ethyl (1R,3S,4R,7aR)-1,4-diphenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
CID 101250588
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate
CID 132559108
2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 135014587
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate (CID 177452004) is 4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@@H]1N[C@@H](c2ccccc2)[C@@H](C(=O)OCc2ccccc2)[C@@H]1C(F)(F)Br.
What is the InChIKey of 4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate?
The InChIKey is XWQUYNRJHIRPCL-CADBVGFASA-N. The full InChI is InChI=1S/C22H22BrF2NO4/c1-2-29-21(28)19-17(22(23,24)25)16(18(26-19)15-11-7-4-8-12-15)20(27)30-13-14-9-5-3-6-10-14/h3-12,16-19,26H,2,13H2,1H3/t16-,17-,18-,19+/m0/s1.
What are the key properties of 4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate?
4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate has a molecular weight of 482.32 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 177452004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).