dibenzyl (1S)-1-isocyanatocyclopropane-1,2-dicarboxylate

C20H17NO5 — CID 142512643

IUPACdibenzyl (1S)-1-isocyanatocyclopropane-1,2-dicarboxylate
SMILESO=C=N[C@@]1(C(=O)OCc2ccccc2)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C20H17NO5/c22-14-21-20(19(24)26-13-16-9-5-2-6-10-16)11-17(20)18(23)25-12-15-7-3-1-4-8-15/h1-10,17H,11-13H2/t17?,20-/m0/s1
InChIKeyMDYSVZGWLLCQLJ-OZBJMMHXSA-N
MW351.36 g/mol
LogP2.57
Rot. Bonds7

About dibenzyl (1S)-1-isocyanatocyclopropane-1,2-dicarboxylate

dibenzyl (1S)-1-isocyanatocyclopropane-1,2-dicarboxylate (PubChem CID 142512643) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is dibenzyl (1S)-1-isocyanatocyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (1S)-1-isocyanatocyclopropane-1,2-dicarboxylate
PubChem CID142512643
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Namedibenzyl (1S)-1-isocyanatocyclopropane-1,2-dicarboxylate
SMILESO=C=N[C@@]1(C(=O)OCc2ccccc2)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C20H17NO5/c22-14-21-20(19(24)26-13-16-9-5-2-6-10-16)11-17(20)18(23)25-12-15-7-3-1-4-8-15/h1-10,17H,11-13H2/t17?,20-/m0/s1
InChIKeyMDYSVZGWLLCQLJ-OZBJMMHXSA-N
XLogP2.57
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

benzyl (1R)-2,2-diphenylcyclopropane-1-carboxylate
CID 177499812
benzyl 6-azaspiro[2.5]octane-2-carboxylate
CID 163299046
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid
CID 170988150
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
trans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate
CID 118037345
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 1-amino-2-ethylcyclopropane-1-carboxylate
CID 73121008
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104

Frequently Asked Questions

What is the IUPAC name of dibenzyl (1S)-1-isocyanatocyclopropane-1,2-dicarboxylate?
The IUPAC name of dibenzyl (1S)-1-isocyanatocyclopropane-1,2-dicarboxylate (CID 142512643) is dibenzyl (1S)-1-isocyanatocyclopropane-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl (1S)-1-isocyanatocyclopropane-1,2-dicarboxylate?
The canonical SMILES for dibenzyl (1S)-1-isocyanatocyclopropane-1,2-dicarboxylate is O=C=N[C@@]1(C(=O)OCc2ccccc2)CC1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (1S)-1-isocyanatocyclopropane-1,2-dicarboxylate?
The InChIKey is MDYSVZGWLLCQLJ-OZBJMMHXSA-N. The full InChI is InChI=1S/C20H17NO5/c22-14-21-20(19(24)26-13-16-9-5-2-6-10-16)11-17(20)18(23)25-12-15-7-3-1-4-8-15/h1-10,17H,11-13H2/t17?,20-/m0/s1.
What are the key properties of dibenzyl (1S)-1-isocyanatocyclopropane-1,2-dicarboxylate?
dibenzyl (1S)-1-isocyanatocyclopropane-1,2-dicarboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (1S)-1-isocyanatocyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 142512643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).