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

C22H25NO4 — CID 15399718

IUPACbenzyl (2R,3R)-3-hydroxy-2-[(E)-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](O)[C@H]1/C=C/COCc1ccccc1
InChIInChI=1S/C22H25NO4/c24-21-13-14-23(22(25)27-17-19-10-5-2-6-11-19)20(21)12-7-15-26-16-18-8-3-1-4-9-18/h1-12,20-21,24H,13-17H2/b12-7+/t20-,21-/m1/s1
InChIKeyJCZTZHJODNWGBD-WYIOMSSPSA-N
MW367.44 g/mol
LogP3.53
Rot. Bonds7

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

benzyl (2R,3R)-3-hydroxy-2-[(E)-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 15399718) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is benzyl (2R,3R)-3-hydroxy-2-[(E)-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R)-3-hydroxy-2-[(E)-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID15399718
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Namebenzyl (2R,3R)-3-hydroxy-2-[(E)-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](O)[C@H]1/C=C/COCc1ccccc1
InChIInChI=1S/C22H25NO4/c24-21-13-14-23(22(25)27-17-19-10-5-2-6-11-19)20(21)12-7-15-26-16-18-8-3-1-4-9-18/h1-12,20-21,24H,13-17H2/b12-7+/t20-,21-/m1/s1
InChIKeyJCZTZHJODNWGBD-WYIOMSSPSA-N
XLogP3.53
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.53
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)-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R)-3-hydroxy-2-[(E)-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate (CID 15399718) is benzyl (2R,3R)-3-hydroxy-2-[(E)-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R)-3-hydroxy-2-[(E)-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R)-3-hydroxy-2-[(E)-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H](O)[C@H]1/C=C/COCc1ccccc1.
What is the InChIKey of benzyl (2R,3R)-3-hydroxy-2-[(E)-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is JCZTZHJODNWGBD-WYIOMSSPSA-N. The full InChI is InChI=1S/C22H25NO4/c24-21-13-14-23(22(25)27-17-19-10-5-2-6-11-19)20(21)12-7-15-26-16-18-8-3-1-4-9-18/h1-12,20-21,24H,13-17H2/b12-7+/t20-,21-/m1/s1.
What are the key properties of benzyl (2R,3R)-3-hydroxy-2-[(E)-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate?
benzyl (2R,3R)-3-hydroxy-2-[(E)-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 367.44 g/mol, XLogP of 3.53, 7 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)-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 15399718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).