(2S,4S)-1-[2-[[(1R,3R)-3-ethenyl-2,2-dimethyl-3-(triazol-1-ylmethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C19H27FN6O — CID 130315484

About (2S,4S)-1-[2-[[(1R,3R)-3-ethenyl-2,2-dimethyl-3-(triazol-1-ylmethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[(1R,3R)-3-ethenyl-2,2-dimethyl-3-(triazol-1-ylmethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 130315484) has the molecular formula C19H27FN6O and a molecular weight of 374.46 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[(1R,3R)-3-ethenyl-2,2-dimethyl-3-(triazol-1-ylmethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[[(1R,3R)-3-ethenyl-2,2-dimethyl-3-(triazol-1-ylmethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
• PubChem CID: 130315484
• Molecular Formula: C19H27FN6O
• Molecular Weight: 374.46 g/mol
• Exact Mass: 374.22
• IUPAC Name: (2S,4S)-1-[2-[[(1R,3R)-3-ethenyl-2,2-dimethyl-3-(triazol-1-ylmethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
• SMILES: C=C[C@]1(Cn2ccnn2)CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1(C)C
• InChI: InChI=1S/C19H27FN6O/c1-4-19(13-25-8-7-23-24-25)6-5-16(18(19,2)3)22-11-17(27)26-12-14(20)9-15(26)10-21/h4,7-8,14-16,22H,1,5-6,9,11-13H2,2-3H3/t14-,15-,16+,19+/m0/s1
• InChIKey: RKVNAERIEMCUDG-YIOZNXECSA-N
• XLogP: 1.69
• TPSA: 86.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.46
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[(1R,3R)-3-ethenyl-2,2-dimethyl-3-(triazol-1-ylmethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?

The IUPAC name of (2S,4S)-1-[2-[[(1R,3R)-3-ethenyl-2,2-dimethyl-3-(triazol-1-ylmethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 130315484) is (2S,4S)-1-[2-[[(1R,3R)-3-ethenyl-2,2-dimethyl-3-(triazol-1-ylmethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

What is the SMILES notation for (2S,4S)-1-[2-[[(1R,3R)-3-ethenyl-2,2-dimethyl-3-(triazol-1-ylmethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?

The canonical SMILES for (2S,4S)-1-[2-[[(1R,3R)-3-ethenyl-2,2-dimethyl-3-(triazol-1-ylmethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is C=C[C@]1(Cn2ccnn2)CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1(C)C.

What is the InChIKey of (2S,4S)-1-[2-[[(1R,3R)-3-ethenyl-2,2-dimethyl-3-(triazol-1-ylmethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?

The InChIKey is RKVNAERIEMCUDG-YIOZNXECSA-N. The full InChI is InChI=1S/C19H27FN6O/c1-4-19(13-25-8-7-23-24-25)6-5-16(18(19,2)3)22-11-17(27)26-12-14(20)9-15(26)10-21/h4,7-8,14-16,22H,1,5-6,9,11-13H2,2-3H3/t14-,15-,16+,19+/m0/s1.

What are the key properties of (2S,4S)-1-[2-[[(1R,3R)-3-ethenyl-2,2-dimethyl-3-(triazol-1-ylmethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?

(2S,4S)-1-[2-[[(1R,3R)-3-ethenyl-2,2-dimethyl-3-(triazol-1-ylmethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 374.46 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[[(1R,3R)-3-ethenyl-2,2-dimethyl-3-(triazol-1-ylmethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 130315484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).