dibenzyl cyclopentane-1,3-dicarboxylate

C21H22O4 — CID 90178451

IUPACdibenzyl cyclopentane-1,3-dicarboxylate
SMILESO=C(OCc1ccccc1)C1CCC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H22O4/c22-20(24-14-16-7-3-1-4-8-16)18-11-12-19(13-18)21(23)25-15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2
InChIKeyIQKISWMRHABDNE-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.89
Rot. Bonds6

About dibenzyl cyclopentane-1,3-dicarboxylate

dibenzyl cyclopentane-1,3-dicarboxylate (PubChem CID 90178451) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is dibenzyl cyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl cyclopentane-1,3-dicarboxylate
PubChem CID90178451
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Namedibenzyl cyclopentane-1,3-dicarboxylate
SMILESO=C(OCc1ccccc1)C1CCC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H22O4/c22-20(24-14-16-7-3-1-4-8-16)18-11-12-19(13-18)21(23)25-15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2
InChIKeyIQKISWMRHABDNE-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate
CID 23533654
carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate
CID 157404672
cis-benzyl (1S,3R)-3-(benzhydrylideneamino)cyclopentane-1-carboxylate
CID 58885212
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
CID 59011020
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid
CID 170907534

Frequently Asked Questions

What is the IUPAC name of dibenzyl cyclopentane-1,3-dicarboxylate?
The IUPAC name of dibenzyl cyclopentane-1,3-dicarboxylate (CID 90178451) is dibenzyl cyclopentane-1,3-dicarboxylate.
What is the SMILES notation for dibenzyl cyclopentane-1,3-dicarboxylate?
The canonical SMILES for dibenzyl cyclopentane-1,3-dicarboxylate is O=C(OCc1ccccc1)C1CCC(C(=O)OCc2ccccc2)C1.
What is the InChIKey of dibenzyl cyclopentane-1,3-dicarboxylate?
The InChIKey is IQKISWMRHABDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c22-20(24-14-16-7-3-1-4-8-16)18-11-12-19(13-18)21(23)25-15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2.
What are the key properties of dibenzyl cyclopentane-1,3-dicarboxylate?
dibenzyl cyclopentane-1,3-dicarboxylate has a molecular weight of 338.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl cyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 90178451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).