(2S,3S,4S,5S)-2-ethenyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine

C28H31NO3 — CID 53382142

IUPAC(2S,3S,4S,5S)-2-ethenyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
SMILESC=C[C@@H]1N[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H31NO3/c1-2-25-27(31-19-23-14-8-4-9-15-23)28(32-20-24-16-10-5-11-17-24)26(29-25)21-30-18-22-12-6-3-7-13-22/h2-17,25-29H,1,18-21H2/t25-,26-,27-,28-/m0/s1
InChIKeyVDBHXIVGPCGRDM-LJWNLINESA-N
MW429.56 g/mol
LogP4.90
Rot. Bonds11

About (2S,3S,4S,5S)-2-ethenyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine

(2S,3S,4S,5S)-2-ethenyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (PubChem CID 53382142) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-ethenyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-ethenyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
PubChem CID53382142
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name(2S,3S,4S,5S)-2-ethenyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
SMILESC=C[C@@H]1N[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H31NO3/c1-2-25-27(31-19-23-14-8-4-9-15-23)28(32-20-24-16-10-5-11-17-24)26(29-25)21-30-18-22-12-6-3-7-13-22/h2-17,25-29H,1,18-21H2/t25-,26-,27-,28-/m0/s1
InChIKeyVDBHXIVGPCGRDM-LJWNLINESA-N
XLogP4.90
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-ethenyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The IUPAC name of (2S,3S,4S,5S)-2-ethenyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (CID 53382142) is (2S,3S,4S,5S)-2-ethenyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.
What is the SMILES notation for (2S,3S,4S,5S)-2-ethenyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The canonical SMILES for (2S,3S,4S,5S)-2-ethenyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine is C=C[C@@H]1N[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4S,5S)-2-ethenyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The InChIKey is VDBHXIVGPCGRDM-LJWNLINESA-N. The full InChI is InChI=1S/C28H31NO3/c1-2-25-27(31-19-23-14-8-4-9-15-23)28(32-20-24-16-10-5-11-17-24)26(29-25)21-30-18-22-12-6-3-7-13-22/h2-17,25-29H,1,18-21H2/t25-,26-,27-,28-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-ethenyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
(2S,3S,4S,5S)-2-ethenyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine has a molecular weight of 429.56 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-ethenyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine is sourced from PubChem (CID 53382142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).