benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)-5-prop-2-enylpyrrolidine-1-carboxylate

C45H47NO6 — CID 11693288

IUPACbenzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C45H47NO6/c1-2-18-40-43(50-31-37-23-12-5-13-24-37)44(51-32-38-25-14-6-15-26-38)42(46(40)45(47)52-33-39-27-16-7-17-28-39)41(49-30-36-21-10-4-11-22-36)34-48-29-35-19-8-3-9-20-35/h2-17,19-28,40-44H,1,18,29-34H2/t40-,41-,42+,43+,44+/m1/s1
InChIKeyIFMRVOXATHTBSL-JGWPTPRHSA-N
MW697.87 g/mol
LogP8.93
Rot. Bonds18

About benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)-5-prop-2-enylpyrrolidine-1-carboxylate

benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)-5-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 11693288) has the molecular formula C45H47NO6 and a molecular weight of 697.87 g/mol. Its IUPAC name is benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)-5-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)-5-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID11693288
Molecular FormulaC45H47NO6
Molecular Weight697.87 g/mol
Exact Mass697.34
IUPAC Namebenzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C45H47NO6/c1-2-18-40-43(50-31-37-23-12-5-13-24-37)44(51-32-38-25-14-6-15-26-38)42(46(40)45(47)52-33-39-27-16-7-17-28-39)41(49-30-36-21-10-4-11-22-36)34-48-29-35-19-8-3-9-20-35/h2-17,19-28,40-44H,1,18,29-34H2/t40-,41-,42+,43+,44+/m1/s1
InChIKeyIFMRVOXATHTBSL-JGWPTPRHSA-N
XLogP8.93
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.87
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)-5-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)-5-prop-2-enylpyrrolidine-1-carboxylate (CID 11693288) is benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)-5-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)-5-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)-5-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)-5-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is IFMRVOXATHTBSL-JGWPTPRHSA-N. The full InChI is InChI=1S/C45H47NO6/c1-2-18-40-43(50-31-37-23-12-5-13-24-37)44(51-32-38-25-14-6-15-26-38)42(46(40)45(47)52-33-39-27-16-7-17-28-39)41(49-30-36-21-10-4-11-22-36)34-48-29-35-19-8-3-9-20-35/h2-17,19-28,40-44H,1,18,29-34H2/t40-,41-,42+,43+,44+/m1/s1.
What are the key properties of benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)-5-prop-2-enylpyrrolidine-1-carboxylate?
benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)-5-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 697.87 g/mol, XLogP of 8.93, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)-5-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11693288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).