benzyl (2R,3R)-3-hydroxy-2-[(E)-4-phenylmethoxybut-1-enyl]pyrrolidine-1-carboxylate

C23H27NO4 — CID 15399721

IUPACbenzyl (2R,3R)-3-hydroxy-2-[(E)-4-phenylmethoxybut-1-enyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](O)[C@H]1/C=C/CCOCc1ccccc1
InChIInChI=1S/C23H27NO4/c25-22-14-15-24(23(26)28-18-20-11-5-2-6-12-20)21(22)13-7-8-16-27-17-19-9-3-1-4-10-19/h1-7,9-13,21-22,25H,8,14-18H2/b13-7+/t21-,22-/m1/s1
InChIKeyFGFDYAQYXOKGKK-SULMZIEMSA-N
MW381.47 g/mol
LogP3.92
Rot. Bonds8

About benzyl (2R,3R)-3-hydroxy-2-[(E)-4-phenylmethoxybut-1-enyl]pyrrolidine-1-carboxylate

benzyl (2R,3R)-3-hydroxy-2-[(E)-4-phenylmethoxybut-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 15399721) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is benzyl (2R,3R)-3-hydroxy-2-[(E)-4-phenylmethoxybut-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R)-3-hydroxy-2-[(E)-4-phenylmethoxybut-1-enyl]pyrrolidine-1-carboxylate
PubChem CID15399721
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Namebenzyl (2R,3R)-3-hydroxy-2-[(E)-4-phenylmethoxybut-1-enyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](O)[C@H]1/C=C/CCOCc1ccccc1
InChIInChI=1S/C23H27NO4/c25-22-14-15-24(23(26)28-18-20-11-5-2-6-12-20)21(22)13-7-8-16-27-17-19-9-3-1-4-10-19/h1-7,9-13,21-22,25H,8,14-18H2/b13-7+/t21-,22-/m1/s1
InChIKeyFGFDYAQYXOKGKK-SULMZIEMSA-N
XLogP3.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-3-hydroxy-2-[(E)-4-phenylmethoxybut-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R)-3-hydroxy-2-[(E)-4-phenylmethoxybut-1-enyl]pyrrolidine-1-carboxylate (CID 15399721) is benzyl (2R,3R)-3-hydroxy-2-[(E)-4-phenylmethoxybut-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R)-3-hydroxy-2-[(E)-4-phenylmethoxybut-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R)-3-hydroxy-2-[(E)-4-phenylmethoxybut-1-enyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H](O)[C@H]1/C=C/CCOCc1ccccc1.
What is the InChIKey of benzyl (2R,3R)-3-hydroxy-2-[(E)-4-phenylmethoxybut-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is FGFDYAQYXOKGKK-SULMZIEMSA-N. The full InChI is InChI=1S/C23H27NO4/c25-22-14-15-24(23(26)28-18-20-11-5-2-6-12-20)21(22)13-7-8-16-27-17-19-9-3-1-4-10-19/h1-7,9-13,21-22,25H,8,14-18H2/b13-7+/t21-,22-/m1/s1.
What are the key properties of benzyl (2R,3R)-3-hydroxy-2-[(E)-4-phenylmethoxybut-1-enyl]pyrrolidine-1-carboxylate?
benzyl (2R,3R)-3-hydroxy-2-[(E)-4-phenylmethoxybut-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-3-hydroxy-2-[(E)-4-phenylmethoxybut-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 15399721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).