dibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate

C25H28BrNO6 — CID 101487265

IUPACdibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate
SMILESO=C(CCCCBr)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H28BrNO6/c26-14-8-7-13-23(28)33-21-15-22(24(29)31-17-19-9-3-1-4-10-19)27(16-21)25(30)32-18-20-11-5-2-6-12-20/h1-6,9-12,21-22H,7-8,13-18H2/t21-,22+/m1/s1
InChIKeyFAJOORSLVYYNPQ-YADHBBJMSA-N
MW518.40 g/mol
LogP4.62
Rot. Bonds10

About dibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate

dibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate (PubChem CID 101487265) has the molecular formula C25H28BrNO6 and a molecular weight of 518.40 g/mol. Its IUPAC name is dibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate
PubChem CID101487265
Molecular FormulaC25H28BrNO6
Molecular Weight518.40 g/mol
Exact Mass517.11
IUPAC Namedibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate
SMILESO=C(CCCCBr)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H28BrNO6/c26-14-8-7-13-23(28)33-21-15-22(24(29)31-17-19-9-3-1-4-10-19)27(16-21)25(30)32-18-20-11-5-2-6-12-20/h1-6,9-12,21-22H,7-8,13-18H2/t21-,22+/m1/s1
InChIKeyFAJOORSLVYYNPQ-YADHBBJMSA-N
XLogP4.62
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate
CID 132525700
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
dibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate
CID 23727642
4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 66870327
dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate
CID 162488319
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide
CID 159512845
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of dibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate (CID 101487265) is dibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate is O=C(CCCCBr)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of dibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate?
The InChIKey is FAJOORSLVYYNPQ-YADHBBJMSA-N. The full InChI is InChI=1S/C25H28BrNO6/c26-14-8-7-13-23(28)33-21-15-22(24(29)31-17-19-9-3-1-4-10-19)27(16-21)25(30)32-18-20-11-5-2-6-12-20/h1-6,9-12,21-22H,7-8,13-18H2/t21-,22+/m1/s1.
What are the key properties of dibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate?
dibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate has a molecular weight of 518.40 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 101487265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).