methyl (2S,4R)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate

C12H14N4O4S — CID 58825074

IUPACmethyl (2S,4R)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N=[N+]=[N-])CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14N4O4S/c1-20-12(17)11-7-9(14-15-13)8-16(11)21(18,19)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11+/m1/s1
InChIKeyKDNRYLZRNREKGX-KOLCDFICSA-N
MW310.34 g/mol
LogP1.30
Rot. Bonds4

About methyl (2S,4R)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate (PubChem CID 58825074) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is methyl (2S,4R)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate
PubChem CID58825074
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Namemethyl (2S,4R)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N=[N+]=[N-])CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14N4O4S/c1-20-12(17)11-7-9(14-15-13)8-16(11)21(18,19)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11+/m1/s1
InChIKeyKDNRYLZRNREKGX-KOLCDFICSA-N
XLogP1.30
TPSA112.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate (CID 58825074) is methyl (2S,4R)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](N=[N+]=[N-])CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S,4R)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is KDNRYLZRNREKGX-KOLCDFICSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-20-12(17)11-7-9(14-15-13)8-16(11)21(18,19)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11+/m1/s1.
What are the key properties of methyl (2S,4R)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 310.34 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-azido-1-(benzenesulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 58825074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).