3-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]propanenitrile

C8H13N5 — CID 11550092

IUPAC3-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1CCC[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C8H13N5/c9-4-2-6-13-5-1-3-8(13)7-11-12-10/h8H,1-3,5-7H2/t8-/m1/s1
InChIKeyHYTHMJLFERXYBC-MRVPVSSYSA-N
MW179.23 g/mol
LogP1.67
Rot. Bonds4

About 3-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]propanenitrile

3-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]propanenitrile (PubChem CID 11550092) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is 3-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]propanenitrile
PubChem CID11550092
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name3-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1CCC[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C8H13N5/c9-4-2-6-13-5-1-3-8(13)7-11-12-10/h8H,1-3,5-7H2/t8-/m1/s1
InChIKeyHYTHMJLFERXYBC-MRVPVSSYSA-N
XLogP1.67
TPSA75.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 51.67
H-Bond Donors ≤ 50
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 3-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]propanenitrile (CID 11550092) is 3-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]propanenitrile is N#CCCN1CCC[C@@H]1CN=[N+]=[N-].
What is the InChIKey of 3-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]propanenitrile?
The InChIKey is HYTHMJLFERXYBC-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H13N5/c9-4-2-6-13-5-1-3-8(13)7-11-12-10/h8H,1-3,5-7H2/t8-/m1/s1.
What are the key properties of 3-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]propanenitrile?
3-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]propanenitrile has a molecular weight of 179.23 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 11550092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).