(2S,4R)-4-azido-1-propan-2-ylpyrrolidine-2-carbonitrile

C8H13N5 — CID 121353393

IUPAC(2S,4R)-4-azido-1-propan-2-ylpyrrolidine-2-carbonitrile
SMILESCC(C)N1C[C@H](N=[N+]=[N-])C[C@H]1C#N
InChIInChI=1S/C8H13N5/c1-6(2)13-5-7(11-12-10)3-8(13)4-9/h6-8H,3,5H2,1-2H3/t7-,8+/m1/s1
InChIKeyGFMNUHRMNFXATC-SFYZADRCSA-N
MW179.23 g/mol
LogP1.67
Rot. Bonds2

About (2S,4R)-4-azido-1-propan-2-ylpyrrolidine-2-carbonitrile

(2S,4R)-4-azido-1-propan-2-ylpyrrolidine-2-carbonitrile (PubChem CID 121353393) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is (2S,4R)-4-azido-1-propan-2-ylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-4-azido-1-propan-2-ylpyrrolidine-2-carbonitrile
PubChem CID121353393
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name(2S,4R)-4-azido-1-propan-2-ylpyrrolidine-2-carbonitrile
SMILESCC(C)N1C[C@H](N=[N+]=[N-])C[C@H]1C#N
InChIInChI=1S/C8H13N5/c1-6(2)13-5-7(11-12-10)3-8(13)4-9/h6-8H,3,5H2,1-2H3/t7-,8+/m1/s1
InChIKeyGFMNUHRMNFXATC-SFYZADRCSA-N
XLogP1.67
TPSA75.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

CID 66629316
CID 66629316
CID 67920062
CID 67920062
CID 90195350
CID 90195350
CID 90196669
CID 90196669
CID 117724076
CID 117724076
CID 117725173
CID 117725173
CID 121353798
CID 121353798
CID 134294179
CID 134294179
CID 167291965
CID 167291965
CID 11550092
CID 11550092
CID 25198137
CID 25198137
CID 55211743
CID 55211743

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-azido-1-propan-2-ylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4R)-4-azido-1-propan-2-ylpyrrolidine-2-carbonitrile (CID 121353393) is (2S,4R)-4-azido-1-propan-2-ylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4R)-4-azido-1-propan-2-ylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4R)-4-azido-1-propan-2-ylpyrrolidine-2-carbonitrile is CC(C)N1C[C@H](N=[N+]=[N-])C[C@H]1C#N.
What is the InChIKey of (2S,4R)-4-azido-1-propan-2-ylpyrrolidine-2-carbonitrile?
The InChIKey is GFMNUHRMNFXATC-SFYZADRCSA-N. The full InChI is InChI=1S/C8H13N5/c1-6(2)13-5-7(11-12-10)3-8(13)4-9/h6-8H,3,5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-4-azido-1-propan-2-ylpyrrolidine-2-carbonitrile?
(2S,4R)-4-azido-1-propan-2-ylpyrrolidine-2-carbonitrile has a molecular weight of 179.23 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-azido-1-propan-2-ylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 121353393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).