benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate

C19H27N5O5S — CID 175775350

IUPACbenzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@@H]1CN(S(=O)(=O)NCC(C)(C)O)C[C@]1(N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C19H27N5O5S/c1-4-8-16-11-24(30(27,28)21-13-18(2,3)26)14-19(16,22-23-20)17(25)29-12-15-9-6-5-7-10-15/h4-7,9-10,16,21,26H,1,8,11-14H2,2-3H3/t16-,19-/m1/s1
InChIKeyDBOTZOYKWZXBGF-VQIMIIECSA-N
MW437.52 g/mol
LogP1.89
Rot. Bonds10

About benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate

benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 175775350) has the molecular formula C19H27N5O5S and a molecular weight of 437.52 g/mol. Its IUPAC name is benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID175775350
Molecular FormulaC19H27N5O5S
Molecular Weight437.52 g/mol
Exact Mass437.17
IUPAC Namebenzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@@H]1CN(S(=O)(=O)NCC(C)(C)O)C[C@]1(N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C19H27N5O5S/c1-4-8-16-11-24(30(27,28)21-13-18(2,3)26)14-19(16,22-23-20)17(25)29-12-15-9-6-5-7-10-15/h4-7,9-10,16,21,26H,1,8,11-14H2,2-3H3/t16-,19-/m1/s1
InChIKeyDBOTZOYKWZXBGF-VQIMIIECSA-N
XLogP1.89
TPSA144.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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 (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate
CID 155204849
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 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate
CID 175045706
[(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 (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate
CID 129088378
benzyl 3-azido-3-phenylazetidine-1-carboxylate
CID 134985585
(3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid
CID 129072489
benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate
CID 166951895

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate (CID 175775350) is benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate is C=CC[C@@H]1CN(S(=O)(=O)NCC(C)(C)O)C[C@]1(N=[N+]=[N-])C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is DBOTZOYKWZXBGF-VQIMIIECSA-N. The full InChI is InChI=1S/C19H27N5O5S/c1-4-8-16-11-24(30(27,28)21-13-18(2,3)26)14-19(16,22-23-20)17(25)29-12-15-9-6-5-7-10-15/h4-7,9-10,16,21,26H,1,8,11-14H2,2-3H3/t16-,19-/m1/s1.
What are the key properties of benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate?
benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 1.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 175775350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).