(2S,4R)-4-(1-benzofuran-2-yl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile

C18H18N2O3 — CID 99813983

IUPAC(2S,4R)-4-(1-benzofuran-2-yl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile
SMILESC[C@@H](C(=O)[C@H](C#N)C(=O)N1CCCC1)c1cc2ccccc2o1
InChIInChI=1S/C18H18N2O3/c1-12(16-10-13-6-2-3-7-15(13)23-16)17(21)14(11-19)18(22)20-8-4-5-9-20/h2-3,6-7,10,12,14H,4-5,8-9H2,1H3/t12-,14+/m1/s1
InChIKeyBLNXXEAAIRNYDH-OCCSQVGLSA-N
MW310.35 g/mol
LogP2.87
Rot. Bonds4

About (2S,4R)-4-(1-benzofuran-2-yl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile

(2S,4R)-4-(1-benzofuran-2-yl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile (PubChem CID 99813983) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2S,4R)-4-(1-benzofuran-2-yl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile.

Molecular Properties

Compound Name(2S,4R)-4-(1-benzofuran-2-yl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile
PubChem CID99813983
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(2S,4R)-4-(1-benzofuran-2-yl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile
SMILESC[C@@H](C(=O)[C@H](C#N)C(=O)N1CCCC1)c1cc2ccccc2o1
InChIInChI=1S/C18H18N2O3/c1-12(16-10-13-6-2-3-7-15(13)23-16)17(21)14(11-19)18(22)20-8-4-5-9-20/h2-3,6-7,10,12,14H,4-5,8-9H2,1H3/t12-,14+/m1/s1
InChIKeyBLNXXEAAIRNYDH-OCCSQVGLSA-N
XLogP2.87
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,4R)-4-(1-benzofuran-2-yl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(1-benzofuran-2-yl)propan-1-one;hydrochloride
CID 119518879
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(1-benzofuran-2-yl)propan-1-one;hydrochloride
CID 119436109
2-(1-benzofuran-2-yl)-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119578543
2-(1-benzofuran-2-yl)-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 126793205
3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 51086285
(2S)-2-(1-benzofuran-2-yl)-1-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-1-one
CID 99818316
(2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431490
2-(1-benzofuran-2-yl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119471792
(2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 98449673
2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052852
(E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126373878
3-(azepane-1-carbonyl)chromen-2-one
CID 716526

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(1-benzofuran-2-yl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile?
The IUPAC name of (2S,4R)-4-(1-benzofuran-2-yl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile (CID 99813983) is (2S,4R)-4-(1-benzofuran-2-yl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile.
What is the SMILES notation for (2S,4R)-4-(1-benzofuran-2-yl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile?
The canonical SMILES for (2S,4R)-4-(1-benzofuran-2-yl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile is C[C@@H](C(=O)[C@H](C#N)C(=O)N1CCCC1)c1cc2ccccc2o1.
What is the InChIKey of (2S,4R)-4-(1-benzofuran-2-yl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile?
The InChIKey is BLNXXEAAIRNYDH-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-12(16-10-13-6-2-3-7-15(13)23-16)17(21)14(11-19)18(22)20-8-4-5-9-20/h2-3,6-7,10,12,14H,4-5,8-9H2,1H3/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-4-(1-benzofuran-2-yl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile?
(2S,4R)-4-(1-benzofuran-2-yl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile has a molecular weight of 310.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(1-benzofuran-2-yl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile is sourced from PubChem (CID 99813983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).