ethyl 2-[(2R,4R)-2,3,4-triphenylazetidine-1-carbonyl]benzoate

C31H27NO3 — CID 100925046

IUPACethyl 2-[(2R,4R)-2,3,4-triphenylazetidine-1-carbonyl]benzoate
SMILESCCOC(=O)c1ccccc1C(=O)N1[C@@H](c2ccccc2)C(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C31H27NO3/c1-2-35-31(34)26-21-13-12-20-25(26)30(33)32-28(23-16-8-4-9-17-23)27(22-14-6-3-7-15-22)29(32)24-18-10-5-11-19-24/h3-21,27-29H,2H2,1H3/t28-,29-/m0/s1
InChIKeyWSVSBYRYLLKAGB-VMPREFPWSA-N
MW461.56 g/mol
LogP6.59
Rot. Bonds6

About ethyl 2-[(2R,4R)-2,3,4-triphenylazetidine-1-carbonyl]benzoate

ethyl 2-[(2R,4R)-2,3,4-triphenylazetidine-1-carbonyl]benzoate (PubChem CID 100925046) has the molecular formula C31H27NO3 and a molecular weight of 461.56 g/mol. Its IUPAC name is ethyl 2-[(2R,4R)-2,3,4-triphenylazetidine-1-carbonyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2R,4R)-2,3,4-triphenylazetidine-1-carbonyl]benzoate
PubChem CID100925046
Molecular FormulaC31H27NO3
Molecular Weight461.56 g/mol
Exact Mass461.20
IUPAC Nameethyl 2-[(2R,4R)-2,3,4-triphenylazetidine-1-carbonyl]benzoate
SMILESCCOC(=O)c1ccccc1C(=O)N1[C@@H](c2ccccc2)C(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C31H27NO3/c1-2-35-31(34)26-21-13-12-20-25(26)30(33)32-28(23-16-8-4-9-17-23)27(22-14-6-3-7-15-22)29(32)24-18-10-5-11-19-24/h3-21,27-29H,2H2,1H3/t28-,29-/m0/s1
InChIKeyWSVSBYRYLLKAGB-VMPREFPWSA-N
XLogP6.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4R)-2,3,4-triphenylazetidine-1-carbonyl]benzoate?
The IUPAC name of ethyl 2-[(2R,4R)-2,3,4-triphenylazetidine-1-carbonyl]benzoate (CID 100925046) is ethyl 2-[(2R,4R)-2,3,4-triphenylazetidine-1-carbonyl]benzoate.
What is the SMILES notation for ethyl 2-[(2R,4R)-2,3,4-triphenylazetidine-1-carbonyl]benzoate?
The canonical SMILES for ethyl 2-[(2R,4R)-2,3,4-triphenylazetidine-1-carbonyl]benzoate is CCOC(=O)c1ccccc1C(=O)N1[C@@H](c2ccccc2)C(c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl 2-[(2R,4R)-2,3,4-triphenylazetidine-1-carbonyl]benzoate?
The InChIKey is WSVSBYRYLLKAGB-VMPREFPWSA-N. The full InChI is InChI=1S/C31H27NO3/c1-2-35-31(34)26-21-13-12-20-25(26)30(33)32-28(23-16-8-4-9-17-23)27(22-14-6-3-7-15-22)29(32)24-18-10-5-11-19-24/h3-21,27-29H,2H2,1H3/t28-,29-/m0/s1.
What are the key properties of ethyl 2-[(2R,4R)-2,3,4-triphenylazetidine-1-carbonyl]benzoate?
ethyl 2-[(2R,4R)-2,3,4-triphenylazetidine-1-carbonyl]benzoate has a molecular weight of 461.56 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4R)-2,3,4-triphenylazetidine-1-carbonyl]benzoate is sourced from PubChem (CID 100925046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).