(3R,5R)-5-(azidomethyl)pyrrolidin-1-ium-3-ol chloride

C5H11ClN4O — CID 139190351

IUPAC(3R,5R)-5-(azidomethyl)pyrrolidin-1-ium-3-ol chloride
SMILES[Cl-].[N-]=[N+]=NC[C@H]1C[C@@H](O)C[NH2+]1
InChIInChI=1S/C5H10N4O.ClH/c6-9-8-2-4-1-5(10)3-7-4;/h4-5,7,10H,1-3H2;1H/t4-,5-;/m1./s1
InChIKeyIFKRRPJEEWACNW-TYSVMGFPSA-N
MW178.62 g/mol
LogP-4.00
Rot. Bonds2

About (3R,5R)-5-(azidomethyl)pyrrolidin-1-ium-3-ol chloride

(3R,5R)-5-(azidomethyl)pyrrolidin-1-ium-3-ol chloride (PubChem CID 139190351) has the molecular formula C5H11ClN4O and a molecular weight of 178.62 g/mol. Its IUPAC name is (3R,5R)-5-(azidomethyl)pyrrolidin-1-ium-3-ol chloride.

Molecular Properties

Compound Name(3R,5R)-5-(azidomethyl)pyrrolidin-1-ium-3-ol chloride
PubChem CID139190351
Molecular FormulaC5H11ClN4O
Molecular Weight178.62 g/mol
Exact Mass178.06
IUPAC Name(3R,5R)-5-(azidomethyl)pyrrolidin-1-ium-3-ol chloride
SMILES[Cl-].[N-]=[N+]=NC[C@H]1C[C@@H](O)C[NH2+]1
InChIInChI=1S/C5H10N4O.ClH/c6-9-8-2-4-1-5(10)3-7-4;/h4-5,7,10H,1-3H2;1H/t4-,5-;/m1./s1
InChIKeyIFKRRPJEEWACNW-TYSVMGFPSA-N
XLogP-4.00
TPSA85.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 5-4.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3R,5R)-5-(azidomethyl)pyrrolidin-1-ium-3-ol chloride?
The IUPAC name of (3R,5R)-5-(azidomethyl)pyrrolidin-1-ium-3-ol chloride (CID 139190351) is (3R,5R)-5-(azidomethyl)pyrrolidin-1-ium-3-ol chloride.
What is the SMILES notation for (3R,5R)-5-(azidomethyl)pyrrolidin-1-ium-3-ol chloride?
The canonical SMILES for (3R,5R)-5-(azidomethyl)pyrrolidin-1-ium-3-ol chloride is [Cl-].[N-]=[N+]=NC[C@H]1C[C@@H](O)C[NH2+]1.
What is the InChIKey of (3R,5R)-5-(azidomethyl)pyrrolidin-1-ium-3-ol chloride?
The InChIKey is IFKRRPJEEWACNW-TYSVMGFPSA-N. The full InChI is InChI=1S/C5H10N4O.ClH/c6-9-8-2-4-1-5(10)3-7-4;/h4-5,7,10H,1-3H2;1H/t4-,5-;/m1./s1.
What are the key properties of (3R,5R)-5-(azidomethyl)pyrrolidin-1-ium-3-ol chloride?
(3R,5R)-5-(azidomethyl)pyrrolidin-1-ium-3-ol chloride has a molecular weight of 178.62 g/mol, XLogP of -4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(azidomethyl)pyrrolidin-1-ium-3-ol chloride is sourced from PubChem (CID 139190351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).