3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile

C21H19N5 — CID 71762193

IUPAC3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile
SMILESN#Cc1cccc([C@@H](C#Cc2ccccc2)N2CCC[C@H]2CN=[N+]=[N-])c1
InChIInChI=1S/C21H19N5/c22-15-18-8-4-9-19(14-18)21(12-11-17-6-2-1-3-7-17)26-13-5-10-20(26)16-24-25-23/h1-4,6-9,14,20-21H,5,10,13,16H2/t20-,21+/m0/s1
InChIKeyYPDHCIIBWJIHFU-LEWJYISDSA-N
MW341.42 g/mol
LogP4.43
Rot. Bonds4

About 3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile

3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile (PubChem CID 71762193) has the molecular formula C21H19N5 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile
PubChem CID71762193
Molecular FormulaC21H19N5
Molecular Weight341.42 g/mol
Exact Mass341.16
IUPAC Name3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile
SMILESN#Cc1cccc([C@@H](C#Cc2ccccc2)N2CCC[C@H]2CN=[N+]=[N-])c1
InChIInChI=1S/C21H19N5/c22-15-18-8-4-9-19(14-18)21(12-11-17-6-2-1-3-7-17)26-13-5-10-20(26)16-24-25-23/h1-4,6-9,14,20-21H,5,10,13,16H2/t20-,21+/m0/s1
InChIKeyYPDHCIIBWJIHFU-LEWJYISDSA-N
XLogP4.43
TPSA75.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 54.43
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[(1S)-1-(3-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
CID 25215298
(2R)-1-(1,3-diphenylprop-2-ynyl)-2-(methoxymethyl)piperidine
CID 25150487
2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65067951
[(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
CID 101460713
[(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
CID 138979034
[(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol
CID 24777092
3-[(3-azidopropylamino)-cyanomethyl]benzonitrile
CID 66189683
3-[1-(3-aminopiperidin-1-yl)ethyl]benzonitrile
CID 63991329
3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
CID 171797520
3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 12018198
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[(1S)-1-phenylethyl]benzonitrile
CID 118361851

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile?
The IUPAC name of 3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile (CID 71762193) is 3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile.
What is the SMILES notation for 3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile?
The canonical SMILES for 3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile is N#Cc1cccc([C@@H](C#Cc2ccccc2)N2CCC[C@H]2CN=[N+]=[N-])c1.
What is the InChIKey of 3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile?
The InChIKey is YPDHCIIBWJIHFU-LEWJYISDSA-N. The full InChI is InChI=1S/C21H19N5/c22-15-18-8-4-9-19(14-18)21(12-11-17-6-2-1-3-7-17)26-13-5-10-20(26)16-24-25-23/h1-4,6-9,14,20-21H,5,10,13,16H2/t20-,21+/m0/s1.
What are the key properties of 3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile?
3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile has a molecular weight of 341.42 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile is sourced from PubChem (CID 71762193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).