dibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate

C23H25NO6 — CID 123542757

IUPACdibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate
SMILESC=CCOC1CN(C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)C1O
InChIInChI=1S/C23H25NO6/c1-2-13-28-19-14-24(23(27)30-16-18-11-7-4-8-12-18)20(21(19)25)22(26)29-15-17-9-5-3-6-10-17/h2-12,19-21,25H,1,13-16H2
InChIKeyHWLCZNMGGQFMQQ-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.68
Rot. Bonds8

About dibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate

dibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate (PubChem CID 123542757) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is dibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate
PubChem CID123542757
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Namedibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate
SMILESC=CCOC1CN(C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)C1O
InChIInChI=1S/C23H25NO6/c1-2-13-28-19-14-24(23(27)30-16-18-11-7-4-8-12-18)20(21(19)25)22(26)29-15-17-9-5-3-6-10-17/h2-12,19-21,25H,1,13-16H2
InChIKeyHWLCZNMGGQFMQQ-UHFFFAOYSA-N
XLogP2.68
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
(2S,3S,4R)-4-hydroxy-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 71294713
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027
tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
CID 10648165
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865
benzyl 3-methoxy-2-(methylcarbamoyl)azetidine-1-carboxylate
CID 69328945
benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate
CID 122226141
1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid
CID 150120130
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826

Frequently Asked Questions

What is the IUPAC name of dibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of dibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate (CID 123542757) is dibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate is C=CCOC1CN(C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)C1O.
What is the InChIKey of dibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate?
The InChIKey is HWLCZNMGGQFMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-2-13-28-19-14-24(23(27)30-16-18-11-7-4-8-12-18)20(21(19)25)22(26)29-15-17-9-5-3-6-10-17/h2-12,19-21,25H,1,13-16H2.
What are the key properties of dibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate?
dibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate has a molecular weight of 411.45 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 123542757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).