(2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile

C19H26N4O2 — CID 97125253

IUPAC(2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESN#C[C@@H](c1ccccc1)N1CCN(C(=O)CN2CC[C@H](CO)C2)CC1
InChIInChI=1S/C19H26N4O2/c20-12-18(17-4-2-1-3-5-17)22-8-10-23(11-9-22)19(25)14-21-7-6-16(13-21)15-24/h1-5,16,18,24H,6-11,13-15H2/t16-,18-/m0/s1
InChIKeySOLSHSWXSQJRSK-WMZOPIPTSA-N
MW342.44 g/mol
LogP0.71
Rot. Bonds5

About (2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile

(2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile (PubChem CID 97125253) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name(2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile
PubChem CID97125253
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESN#C[C@@H](c1ccccc1)N1CCN(C(=O)CN2CC[C@H](CO)C2)CC1
InChIInChI=1S/C19H26N4O2/c20-12-18(17-4-2-1-3-5-17)22-8-10-23(11-9-22)19(25)14-21-7-6-16(13-21)15-24/h1-5,16,18,24H,6-11,13-15H2/t16-,18-/m0/s1
InChIKeySOLSHSWXSQJRSK-WMZOPIPTSA-N
XLogP0.71
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile with MolForge

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Related Compounds

2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 75444793
2-[4-[2-(3-hydroxypiperidin-1-yl)acetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 56805013
(2R)-2-[4-[2-[(3S)-3-hydroxypiperidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 95621579
2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 75515586
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 111442669
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methoxypiperidin-1-yl)ethanone
CID 55475688
2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethanone
CID 129394491
2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 75451615
(2S)-2-phenyl-2-[4-(4-phenylbenzoyl)piperazin-1-yl]acetonitrile
CID 51556240
N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide
CID 97054745
2-(4-benzhydrylpiperazin-1-yl)-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 57442367
2-[4-[2-(benzhydrylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride
CID 45262038

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile?
The IUPAC name of (2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile (CID 97125253) is (2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile.
What is the SMILES notation for (2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile?
The canonical SMILES for (2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile is N#C[C@@H](c1ccccc1)N1CCN(C(=O)CN2CC[C@H](CO)C2)CC1.
What is the InChIKey of (2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile?
The InChIKey is SOLSHSWXSQJRSK-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H26N4O2/c20-12-18(17-4-2-1-3-5-17)22-8-10-23(11-9-22)19(25)14-21-7-6-16(13-21)15-24/h1-5,16,18,24H,6-11,13-15H2/t16-,18-/m0/s1.
What are the key properties of (2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile?
(2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile has a molecular weight of 342.44 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile is sourced from PubChem (CID 97125253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).