(2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C21H25N3O2 — CID 67757838

About (2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 67757838) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
• PubChem CID: 67757838
• Molecular Formula: C21H25N3O2
• Molecular Weight: 351.45 g/mol
• Exact Mass: 351.19
• IUPAC Name: (2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
• SMILES: N#C[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)CC1Cc2ccccc2C1
• InChI: InChI=1S/C21H25N3O2/c22-14-18-7-3-9-23(18)21(26)19-8-4-10-24(19)20(25)13-15-11-16-5-1-2-6-17(16)12-15/h1-2,5-6,15,18-19H,3-4,7-13H2/t18-,19+/m0/s1
• InChIKey: BPDMDQAKGPKONQ-RBUKOAKNSA-N
• XLogP: 2.30
• TPSA: 64.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.45
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?

The IUPAC name of (2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 67757838) is (2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for (2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for (2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)CC1Cc2ccccc2C1.

What is the InChIKey of (2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?

The InChIKey is BPDMDQAKGPKONQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H25N3O2/c22-14-18-7-3-9-23(18)21(26)19-8-4-10-24(19)20(25)13-15-11-16-5-1-2-6-17(16)12-15/h1-2,5-6,15,18-19H,3-4,7-13H2/t18-,19+/m0/s1.

What are the key properties of (2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?

(2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 351.45 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 67757838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).