benzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate

C24H29N5O5S — CID 155204849

IUPACbenzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@H]1CN(S(=O)(=O)NCCOCc2ccccc2)CC1(N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C24H29N5O5S/c1-2-9-22-16-29(35(31,32)26-14-15-33-17-20-10-5-3-6-11-20)19-24(22,27-28-25)23(30)34-18-21-12-7-4-8-13-21/h2-8,10-13,22,26H,1,9,14-19H2/t22-,24?/m0/s1
InChIKeyGFQPHEAVUQUGIB-OWJIYDKWSA-N
MW499.59 g/mol
LogP3.34
Rot. Bonds13

About benzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate

benzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 155204849) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is benzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID155204849
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC Namebenzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@H]1CN(S(=O)(=O)NCCOCc2ccccc2)CC1(N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C24H29N5O5S/c1-2-9-22-16-29(35(31,32)26-14-15-33-17-20-10-5-3-6-11-20)19-24(22,27-28-25)23(30)34-18-21-12-7-4-8-13-21/h2-8,10-13,22,26H,1,9,14-19H2/t22-,24?/m0/s1
InChIKeyGFQPHEAVUQUGIB-OWJIYDKWSA-N
XLogP3.34
TPSA133.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175774895
benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175775350
trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate
CID 167654559
[(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175775333
benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate
CID 155204762
benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate
CID 146282540
benzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate
CID 129088378
[(1R)-1-phenylethyl] (3R,4S)-3-azido-1-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 164837590
benzyl 3-azido-3-phenylazetidine-1-carboxylate
CID 134985585
(3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid
CID 129072489
phenacyl (3R,4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate
CID 118216035
1-azido-N-(2-phenylmethoxyethyl)cyclopentane-1-carboxamide
CID 21460408

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate (CID 155204849) is benzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate is C=CC[C@H]1CN(S(=O)(=O)NCCOCc2ccccc2)CC1(N=[N+]=[N-])C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is GFQPHEAVUQUGIB-OWJIYDKWSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-2-9-22-16-29(35(31,32)26-14-15-33-17-20-10-5-3-6-11-20)19-24(22,27-28-25)23(30)34-18-21-12-7-4-8-13-21/h2-8,10-13,22,26H,1,9,14-19H2/t22-,24?/m0/s1.
What are the key properties of benzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate?
benzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 3.34, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 155204849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).