cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate

C16H17ClO5 — CID 102086771

IUPACcis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](C=O)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClO5/c1-3-21-14(19)16(15(20)22-4-2)12(9-18)13(16)10-5-7-11(17)8-6-10/h5-9,12-13H,3-4H2,1-2H3/t12-,13-/m1/s1
InChIKeyZOTWWHYTIKWVEO-CHWSQXEVSA-N
MW324.76 g/mol
LogP2.36
Rot. Bonds6

About cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate

cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate (PubChem CID 102086771) has the molecular formula C16H17ClO5 and a molecular weight of 324.76 g/mol. Its IUPAC name is cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate
PubChem CID102086771
Molecular FormulaC16H17ClO5
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Namecis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](C=O)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClO5/c1-3-21-14(19)16(15(20)22-4-2)12(9-18)13(16)10-5-7-11(17)8-6-10/h5-9,12-13H,3-4H2,1-2H3/t12-,13-/m1/s1
InChIKeyZOTWWHYTIKWVEO-CHWSQXEVSA-N
XLogP2.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate
CID 102132887
trans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate
CID 15564239
diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate
CID 135025934
ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate
CID 88729785
diethyl (3S,5S)-3-(4-chlorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate
CID 132596186
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 102569729
diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 102570328
ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 102569033

Frequently Asked Questions

What is the IUPAC name of cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate?
The IUPAC name of cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate (CID 102086771) is cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](C=O)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate?
The InChIKey is ZOTWWHYTIKWVEO-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H17ClO5/c1-3-21-14(19)16(15(20)22-4-2)12(9-18)13(16)10-5-7-11(17)8-6-10/h5-9,12-13H,3-4H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate?
cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate has a molecular weight of 324.76 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 102086771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).