tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

C16H22N4O5S — CID 118041838

IUPACtert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C16H22N4O5S/c1-11-5-7-12(8-6-11)26(22,23)25-14-10-20(9-13(14)18-19-17)15(21)24-16(2,3)4/h5-8,13-14H,9-10H2,1-4H3/t13-,14+/m0/s1
InChIKeyRUJIWKXHDKTHHI-UONOGXRCSA-N
MW382.44 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (PubChem CID 118041838) has the molecular formula C16H22N4O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
PubChem CID118041838
Molecular FormulaC16H22N4O5S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Nametert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C16H22N4O5S/c1-11-5-7-12(8-6-11)26(22,23)25-14-10-20(9-13(14)18-19-17)15(21)24-16(2,3)4/h5-8,13-14H,9-10H2,1-4H3/t13-,14+/m0/s1
InChIKeyRUJIWKXHDKTHHI-UONOGXRCSA-N
XLogP3.00
TPSA121.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 171593133
tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404
tert-butyl (3S,4R)-3-azido-4-methoxypyrrolidine-1-carboxylate
CID 92859268
tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 10794071
tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate
CID 71242971
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl 3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 73081086
tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 10604682
tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate
CID 59587918
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
CID 129258854
tert-butyl (3R,4R)-3-azido-4-methoxypiperidine-1-carboxylate
CID 118661700
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (CID 118041838) is tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N=[N+]=[N-])cc1.
What is the InChIKey of tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is RUJIWKXHDKTHHI-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N4O5S/c1-11-5-7-12(8-6-11)26(22,23)25-14-10-20(9-13(14)18-19-17)15(21)24-16(2,3)4/h5-8,13-14H,9-10H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 118041838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).