trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate

C22H21ClO5 — CID 101491951

IUPACtrans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClO5/c1-3-27-20(25)22(21(26)28-4-2)17(14-10-12-16(23)13-11-14)18(22)19(24)15-8-6-5-7-9-15/h5-13,17-18H,3-4H2,1-2H3/t17-,18+/m1/s1
InChIKeyRXFDQWDTSGAUMG-MSOLQXFVSA-N
MW400.86 g/mol
LogP4.05
Rot. Bonds7

About trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate

trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate (PubChem CID 101491951) has the molecular formula C22H21ClO5 and a molecular weight of 400.86 g/mol. Its IUPAC name is trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
PubChem CID101491951
Molecular FormulaC22H21ClO5
Molecular Weight400.86 g/mol
Exact Mass400.11
IUPAC Nametrans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClO5/c1-3-27-20(25)22(21(26)28-4-2)17(14-10-12-16(23)13-11-14)18(22)19(24)15-8-6-5-7-9-15/h5-13,17-18H,3-4H2,1-2H3/t17-,18+/m1/s1
InChIKeyRXFDQWDTSGAUMG-MSOLQXFVSA-N
XLogP4.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate
CID 122213329
cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate
CID 102086771
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate
CID 50942380
4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate
CID 102132887
ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324
ethyl (1R,2S,3R,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-diphenylcyclohexane-1-carboxylate
CID 124764612
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 124747489
ethyl (4R,5S)-5-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7316701
diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate
CID 50942472
diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate
CID 135025934

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate (CID 101491951) is trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate?
The InChIKey is RXFDQWDTSGAUMG-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H21ClO5/c1-3-27-20(25)22(21(26)28-4-2)17(14-10-12-16(23)13-11-14)18(22)19(24)15-8-6-5-7-9-15/h5-13,17-18H,3-4H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate?
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate has a molecular weight of 400.86 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 101491951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).