cis-diethyl (3S,4R)-3-benzyl-4-(hydroxymethyl)cyclopentane-1,1-dicarboxylate

C19H26O5 — CID 15366759

IUPACcis-diethyl (3S,4R)-3-benzyl-4-(hydroxymethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](CO)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C19H26O5/c1-3-23-17(21)19(18(22)24-4-2)11-15(16(12-19)13-20)10-14-8-6-5-7-9-14/h5-9,15-16,20H,3-4,10-13H2,1-2H3/t15-,16-/m0/s1
InChIKeySTZJPQYJSYMGDI-HOTGVXAUSA-N
MW334.41 g/mol
LogP2.36
Rot. Bonds7

About cis-diethyl (3S,4R)-3-benzyl-4-(hydroxymethyl)cyclopentane-1,1-dicarboxylate

cis-diethyl (3S,4R)-3-benzyl-4-(hydroxymethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 15366759) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is cis-diethyl (3S,4R)-3-benzyl-4-(hydroxymethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (3S,4R)-3-benzyl-4-(hydroxymethyl)cyclopentane-1,1-dicarboxylate
PubChem CID15366759
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Namecis-diethyl (3S,4R)-3-benzyl-4-(hydroxymethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](CO)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C19H26O5/c1-3-23-17(21)19(18(22)24-4-2)11-15(16(12-19)13-20)10-14-8-6-5-7-9-14/h5-9,15-16,20H,3-4,10-13H2,1-2H3/t15-,16-/m0/s1
InChIKeySTZJPQYJSYMGDI-HOTGVXAUSA-N
XLogP2.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
2,2,3-Trimethyl-4-phenylcyclopentanecarboxylic acid
CID 4529220
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
3-Ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid
CID 13329815
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
(1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylic acid
CID 24982159
1,3-Diethyl 2-(2-phenylethyl)propanedioate
CID 81119
Diethyl 2-(1-phenylpropyl)malonate
CID 304579
Diethyl 2-(9H-fluoren-9-yl)malonate
CID 256087
Ethyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 53301707
2-Benzyl-malonic acid monoethyl ester
CID 2884867

Frequently Asked Questions

What is the IUPAC name of cis-diethyl (3S,4R)-3-benzyl-4-(hydroxymethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-diethyl (3S,4R)-3-benzyl-4-(hydroxymethyl)cyclopentane-1,1-dicarboxylate (CID 15366759) is cis-diethyl (3S,4R)-3-benzyl-4-(hydroxymethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-diethyl (3S,4R)-3-benzyl-4-(hydroxymethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-diethyl (3S,4R)-3-benzyl-4-(hydroxymethyl)cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H](CO)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of cis-diethyl (3S,4R)-3-benzyl-4-(hydroxymethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is STZJPQYJSYMGDI-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H26O5/c1-3-23-17(21)19(18(22)24-4-2)11-15(16(12-19)13-20)10-14-8-6-5-7-9-14/h5-9,15-16,20H,3-4,10-13H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of cis-diethyl (3S,4R)-3-benzyl-4-(hydroxymethyl)cyclopentane-1,1-dicarboxylate?
cis-diethyl (3S,4R)-3-benzyl-4-(hydroxymethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 334.41 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (3S,4R)-3-benzyl-4-(hydroxymethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 15366759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).