(2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one

C17H21N3O2 — CID 95247643

IUPAC(2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one
SMILESC=CCO[C@H](C)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C17H21N3O2/c1-3-11-22-12(2)17(21)20-10-6-9-15(20)16-18-13-7-4-5-8-14(13)19-16/h3-5,7-8,12,15H,1,6,9-11H2,2H3,(H,18,19)/t12-,15+/m1/s1
InChIKeyGTWAGGSNVMJIGP-DOMZBBRYSA-N
MW299.37 g/mol
LogP2.82
Rot. Bonds5

About (2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one

(2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one (PubChem CID 95247643) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one
PubChem CID95247643
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one
SMILESC=CCO[C@H](C)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C17H21N3O2/c1-3-11-22-12(2)17(21)20-10-6-9-15(20)16-18-13-7-4-5-8-14(13)19-16/h3-5,7-8,12,15H,1,6,9-11H2,2H3,(H,18,19)/t12-,15+/m1/s1
InChIKeyGTWAGGSNVMJIGP-DOMZBBRYSA-N
XLogP2.82
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
methyl N-[(2S)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]iminocarbamate
CID 118890455
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
2-(1H-benzimidazol-2-yl)pyrrolidine-1-carboximidamide
CID 175073604
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 41015451
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 92512790
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 25405008
4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 25346217
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 55640322
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 51269977
3-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 72929082
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51270033

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one?
The IUPAC name of (2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one (CID 95247643) is (2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one?
The canonical SMILES for (2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one is C=CCO[C@H](C)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of (2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one?
The InChIKey is GTWAGGSNVMJIGP-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-11-22-12(2)17(21)20-10-6-9-15(20)16-18-13-7-4-5-8-14(13)19-16/h3-5,7-8,12,15H,1,6,9-11H2,2H3,(H,18,19)/t12-,15+/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one?
(2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one has a molecular weight of 299.37 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-prop-2-enoxypropan-1-one is sourced from PubChem (CID 95247643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).