dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate

C29H27NO6 — CID 132525700

IUPACdibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate
SMILESC=Cc1ccc(C(=O)O[C@@H]2C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C29H27NO6/c1-2-21-13-15-24(16-14-21)27(31)36-25-17-26(28(32)34-19-22-9-5-3-6-10-22)30(18-25)29(33)35-20-23-11-7-4-8-12-23/h2-16,25-26H,1,17-20H2/t25-,26+/m1/s1
InChIKeyDMLXHLNWBYPWDL-FTJBHMTQSA-N
MW485.54 g/mol
LogP5.01
Rot. Bonds8

About dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate

dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate (PubChem CID 132525700) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate
PubChem CID132525700
Molecular FormulaC29H27NO6
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Namedibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate
SMILESC=Cc1ccc(C(=O)O[C@@H]2C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C29H27NO6/c1-2-21-13-15-24(16-14-21)27(31)36-25-17-26(28(32)34-19-22-9-5-3-6-10-22)30(18-25)29(33)35-20-23-11-7-4-8-12-23/h2-16,25-26H,1,17-20H2/t25-,26+/m1/s1
InChIKeyDMLXHLNWBYPWDL-FTJBHMTQSA-N
XLogP5.01
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate
CID 101487265
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
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
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
dibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate
CID 23727642
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
benzyl 4-methoxy-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 18404291
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
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-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate (CID 132525700) is dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate is C=Cc1ccc(C(=O)O[C@@H]2C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is DMLXHLNWBYPWDL-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H27NO6/c1-2-21-13-15-24(16-14-21)27(31)36-25-17-26(28(32)34-19-22-9-5-3-6-10-22)30(18-25)29(33)35-20-23-11-7-4-8-12-23/h2-16,25-26H,1,17-20H2/t25-,26+/m1/s1.
What are the key properties of dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate?
dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 485.54 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 132525700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).