trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate

C16H20O4 — CID 23266686

IUPACtrans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)[C@@H]1C
InChIInChI=1S/C16H20O4/c1-4-19-14(17)16(15(18)20-5-2)11(3)13(16)12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3/t11-,13-/m0/s1
InChIKeyVZFYDMCKLNWYQG-AAEUAGOBSA-N
MW276.33 g/mol
LogP2.53
Rot. Bonds5

About trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate

trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate (PubChem CID 23266686) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
PubChem CID23266686
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nametrans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)[C@@H]1C
InChIInChI=1S/C16H20O4/c1-4-19-14(17)16(15(18)20-5-2)11(3)13(16)12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3/t11-,13-/m0/s1
InChIKeyVZFYDMCKLNWYQG-AAEUAGOBSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-ethenyl-2-methyl-3-phenylcyclopropane-1-carboxylate
CID 170387940
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
ethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate
CID 170387676
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate
CID 72672577
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate
CID 23262710
diethyl (1S,5S,7R)-3-(cyclohexylmethyl)-4-oxo-7-phenyl-3-azabicyclo[3.2.0]heptane-6,6-dicarboxylate
CID 132537021
triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12009005
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate
CID 102086771
4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate
CID 102132887

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate (CID 23266686) is trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)[C@@H]1C.
What is the InChIKey of trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate?
The InChIKey is VZFYDMCKLNWYQG-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H20O4/c1-4-19-14(17)16(15(18)20-5-2)11(3)13(16)12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate?
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 23266686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).