benzyl (2R)-3-(oxomethylidene)-4-phenylmethoxypyrrolidine-2-carboxylate

C20H19NO4 — CID 141111371

IUPACbenzyl (2R)-3-(oxomethylidene)-4-phenylmethoxypyrrolidine-2-carboxylate
SMILESO=C=C1C(OCc2ccccc2)CN[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO4/c22-12-17-18(24-13-15-7-3-1-4-8-15)11-21-19(17)20(23)25-14-16-9-5-2-6-10-16/h1-10,18-19,21H,11,13-14H2/t18?,19-/m1/s1
InChIKeyGSMCADMOZBDSQZ-MUMRKEEXSA-N
MW337.38 g/mol
LogP2.05
Rot. Bonds6

About benzyl (2R)-3-(oxomethylidene)-4-phenylmethoxypyrrolidine-2-carboxylate

benzyl (2R)-3-(oxomethylidene)-4-phenylmethoxypyrrolidine-2-carboxylate (PubChem CID 141111371) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is benzyl (2R)-3-(oxomethylidene)-4-phenylmethoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-3-(oxomethylidene)-4-phenylmethoxypyrrolidine-2-carboxylate
PubChem CID141111371
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namebenzyl (2R)-3-(oxomethylidene)-4-phenylmethoxypyrrolidine-2-carboxylate
SMILESO=C=C1C(OCc2ccccc2)CN[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO4/c22-12-17-18(24-13-15-7-3-1-4-8-15)11-21-19(17)20(23)25-14-16-9-5-2-6-10-16/h1-10,18-19,21H,11,13-14H2/t18?,19-/m1/s1
InChIKeyGSMCADMOZBDSQZ-MUMRKEEXSA-N
XLogP2.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-(oxomethylidene)-4-phenylmethoxypyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2R)-3-(oxomethylidene)-4-phenylmethoxypyrrolidine-2-carboxylate (CID 141111371) is benzyl (2R)-3-(oxomethylidene)-4-phenylmethoxypyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2R)-3-(oxomethylidene)-4-phenylmethoxypyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2R)-3-(oxomethylidene)-4-phenylmethoxypyrrolidine-2-carboxylate is O=C=C1C(OCc2ccccc2)CN[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-3-(oxomethylidene)-4-phenylmethoxypyrrolidine-2-carboxylate?
The InChIKey is GSMCADMOZBDSQZ-MUMRKEEXSA-N. The full InChI is InChI=1S/C20H19NO4/c22-12-17-18(24-13-15-7-3-1-4-8-15)11-21-19(17)20(23)25-14-16-9-5-2-6-10-16/h1-10,18-19,21H,11,13-14H2/t18?,19-/m1/s1.
What are the key properties of benzyl (2R)-3-(oxomethylidene)-4-phenylmethoxypyrrolidine-2-carboxylate?
benzyl (2R)-3-(oxomethylidene)-4-phenylmethoxypyrrolidine-2-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-(oxomethylidene)-4-phenylmethoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 141111371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).