ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate

C23H39BrN2O6 — CID 11226152

IUPACditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(=O)N[C@@H](CC(C)C)[C@H]1[C@H](C(=O)CBr)C[C@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H39BrN2O6/c1-13(2)10-16(25-14(3)27)19-15(18(28)12-24)11-17(20(29)31-22(4,5)6)26(19)21(30)32-23(7,8)9/h13,15-17,19H,10-12H2,1-9H3,(H,25,27)/t15-,16-,17+,19+/m0/s1
InChIKeyIAAHSYXRQYQRET-IMBTUZDBSA-N
MW519.48 g/mol
LogP3.84
Rot. Bonds7

About ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate

ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 11226152) has the molecular formula C23H39BrN2O6 and a molecular weight of 519.48 g/mol. Its IUPAC name is ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate
PubChem CID11226152
Molecular FormulaC23H39BrN2O6
Molecular Weight519.48 g/mol
Exact Mass518.20
IUPAC Nameditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(=O)N[C@@H](CC(C)C)[C@H]1[C@H](C(=O)CBr)C[C@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H39BrN2O6/c1-13(2)10-16(25-14(3)27)19-15(18(28)12-24)11-17(20(29)31-22(4,5)6)26(19)21(30)32-23(7,8)9/h13,15-17,19H,10-12H2,1-9H3,(H,25,27)/t15-,16-,17+,19+/m0/s1
InChIKeyIAAHSYXRQYQRET-IMBTUZDBSA-N
XLogP3.84
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate
CID 134945538
ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate
CID 11178454
ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate
CID 11224075
1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate
CID 56974515
tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate
CID 57092361
ditert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate
CID 57178853
ditert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate
CID 57196014
ditert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate
CID 57245934
tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate
CID 57272689
tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methylcarbamoyl)pyrrolidine-2-carboxylate
CID 69868577
ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-carbamoylpyrrolidine-1,2-dicarboxylate
CID 69869291
ditert-butyl (2R,4R,5R)-5-[2-(acetamidomethyl)butyl]-4-carbamoylpyrrolidine-1,2-dicarboxylate
CID 69869293

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate (CID 11226152) is ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate is CC(=O)N[C@@H](CC(C)C)[C@H]1[C@H](C(=O)CBr)C[C@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is IAAHSYXRQYQRET-IMBTUZDBSA-N. The full InChI is InChI=1S/C23H39BrN2O6/c1-13(2)10-16(25-14(3)27)19-15(18(28)12-24)11-17(20(29)31-22(4,5)6)26(19)21(30)32-23(7,8)9/h13,15-17,19H,10-12H2,1-9H3,(H,25,27)/t15-,16-,17+,19+/m0/s1.
What are the key properties of ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate?
ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 519.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11226152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).