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

C13H16N4O5S — CID 67603289

IUPACmethyl (2R,4S)-1-azido-2-(benzenesulfonyl)-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(S(=O)(=O)c2ccccc2)C[C@H](OC)CN1N=[N+]=[N-]
InChIInChI=1S/C13H16N4O5S/c1-21-10-8-13(12(18)22-2,17(9-10)16-15-14)23(19,20)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-,13+/m0/s1
InChIKeyPSCURRYUBNYVDF-GXFFZTMASA-N
MW340.36 g/mol
LogP1.28
Rot. Bonds5

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

methyl (2R,4S)-1-azido-2-(benzenesulfonyl)-4-methoxypyrrolidine-2-carboxylate (PubChem CID 67603289) has the molecular formula C13H16N4O5S and a molecular weight of 340.36 g/mol. Its IUPAC name is methyl (2R,4S)-1-azido-2-(benzenesulfonyl)-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-1-azido-2-(benzenesulfonyl)-4-methoxypyrrolidine-2-carboxylate
PubChem CID67603289
Molecular FormulaC13H16N4O5S
Molecular Weight340.36 g/mol
Exact Mass340.08
IUPAC Namemethyl (2R,4S)-1-azido-2-(benzenesulfonyl)-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(S(=O)(=O)c2ccccc2)C[C@H](OC)CN1N=[N+]=[N-]
InChIInChI=1S/C13H16N4O5S/c1-21-10-8-13(12(18)22-2,17(9-10)16-15-14)23(19,20)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-,13+/m0/s1
InChIKeyPSCURRYUBNYVDF-GXFFZTMASA-N
XLogP1.28
TPSA121.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.28
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-1-azido-2-(benzenesulfonyl)-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-1-azido-2-(benzenesulfonyl)-4-methoxypyrrolidine-2-carboxylate (CID 67603289) is methyl (2R,4S)-1-azido-2-(benzenesulfonyl)-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-1-azido-2-(benzenesulfonyl)-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-1-azido-2-(benzenesulfonyl)-4-methoxypyrrolidine-2-carboxylate is COC(=O)[C@]1(S(=O)(=O)c2ccccc2)C[C@H](OC)CN1N=[N+]=[N-].
What is the InChIKey of methyl (2R,4S)-1-azido-2-(benzenesulfonyl)-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is PSCURRYUBNYVDF-GXFFZTMASA-N. The full InChI is InChI=1S/C13H16N4O5S/c1-21-10-8-13(12(18)22-2,17(9-10)16-15-14)23(19,20)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of methyl (2R,4S)-1-azido-2-(benzenesulfonyl)-4-methoxypyrrolidine-2-carboxylate?
methyl (2R,4S)-1-azido-2-(benzenesulfonyl)-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 340.36 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-1-azido-2-(benzenesulfonyl)-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 67603289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).