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

C21H25N3O2 — CID 10428014

IUPAC(2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2ccccc2C1
InChIInChI=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
InChIKeyBPDMDQAKGPKONQ-OALUTQOASA-N
MW351.45 g/mol
LogP2.30
Rot. Bonds3

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

(2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 10428014) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID10428014
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2ccccc2C1
InChIInChI=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
InChIKeyBPDMDQAKGPKONQ-OALUTQOASA-N
XLogP2.30
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 10428014) is (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-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-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is BPDMDQAKGPKONQ-OALUTQOASA-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-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-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-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10428014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).