(3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid

C5H7N7O2 — CID 170159879

IUPAC(3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid
SMILES[N-]=[N+]=N[C@H]1CN(C(=O)O)C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C5H7N7O2/c6-10-8-3-1-12(5(13)14)2-4(3)9-11-7/h3-4H,1-2H2,(H,13,14)/t3-,4+
InChIKeyMDMXKWABLRCEQS-ZXZARUISSA-N
MW197.16 g/mol
LogP1.34
Rot. Bonds2

About (3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid

(3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid (PubChem CID 170159879) has the molecular formula C5H7N7O2 and a molecular weight of 197.16 g/mol. Its IUPAC name is (3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid
PubChem CID170159879
Molecular FormulaC5H7N7O2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name(3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid
SMILES[N-]=[N+]=N[C@H]1CN(C(=O)O)C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C5H7N7O2/c6-10-8-3-1-12(5(13)14)2-4(3)9-11-7/h3-4H,1-2H2,(H,13,14)/t3-,4+
InChIKeyMDMXKWABLRCEQS-ZXZARUISSA-N
XLogP1.34
TPSA138.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid (CID 170159879) is (3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid is [N-]=[N+]=N[C@H]1CN(C(=O)O)C[C@H]1N=[N+]=[N-].
What is the InChIKey of (3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid?
The InChIKey is MDMXKWABLRCEQS-ZXZARUISSA-N. The full InChI is InChI=1S/C5H7N7O2/c6-10-8-3-1-12(5(13)14)2-4(3)9-11-7/h3-4H,1-2H2,(H,13,14)/t3-,4+.
What are the key properties of (3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid?
(3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid has a molecular weight of 197.16 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170159879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).