2-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanone

C17H21N3O — CID 97320679

IUPAC2-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanone
SMILESCn1ccnc1CN1CCC[C@H]1CC(=O)c1ccccc1
InChIInChI=1S/C17H21N3O/c1-19-11-9-18-17(19)13-20-10-5-8-15(20)12-16(21)14-6-3-2-4-7-14/h2-4,6-7,9,11,15H,5,8,10,12-13H2,1H3/t15-/m0/s1
InChIKeyUEUJBWMOQBNLGT-HNNXBMFYSA-N
MW283.38 g/mol
LogP2.66
Rot. Bonds5

About 2-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanone

2-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanone (PubChem CID 97320679) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanone
PubChem CID97320679
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanone
SMILESCn1ccnc1CN1CCC[C@H]1CC(=O)c1ccccc1
InChIInChI=1S/C17H21N3O/c1-19-11-9-18-17(19)13-20-10-5-8-15(20)12-16(21)14-6-3-2-4-7-14/h2-4,6-7,9,11,15H,5,8,10,12-13H2,1H3/t15-/m0/s1
InChIKeyUEUJBWMOQBNLGT-HNNXBMFYSA-N
XLogP2.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-2-[[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methyl]imidazole
CID 95595150
2-(1-benzylpyrrolidin-2-yl)-1-phenylethanone
CID 122375252
2-[(2R)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanone
CID 97320662
1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-2-yl]ethanone
CID 97328998
3-[(2R)-2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-1-phenylpropan-1-one
CID 124616194
(2R)-1-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 95509884
(2S)-1-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 98769766
[1-[(1-benzylimidazol-2-yl)methyl]piperidin-2-yl]methanol
CID 110898884
2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875200
2-methoxy-N-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-2-yl]methyl]ethanamine
CID 63853569
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
CID 14615613
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanone (CID 97320679) is 2-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanone is Cn1ccnc1CN1CCC[C@H]1CC(=O)c1ccccc1.
What is the InChIKey of 2-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanone?
The InChIKey is UEUJBWMOQBNLGT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-19-11-9-18-17(19)13-20-10-5-8-15(20)12-16(21)14-6-3-2-4-7-14/h2-4,6-7,9,11,15H,5,8,10,12-13H2,1H3/t15-/m0/s1.
What are the key properties of 2-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanone?
2-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanone has a molecular weight of 283.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanone is sourced from PubChem (CID 97320679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).