3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one

C13H21N3O2 — CID 95843170

IUPAC3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESCOCCC(=O)N1CC[C@@H](Cc2nccn2C)C1
InChIInChI=1S/C13H21N3O2/c1-15-7-5-14-12(15)9-11-3-6-16(10-11)13(17)4-8-18-2/h5,7,11H,3-4,6,8-10H2,1-2H3/t11-/m0/s1
InChIKeyPLNAICDCEXXJJR-NSHDSACASA-N
MW251.33 g/mol
LogP0.85
Rot. Bonds5

About 3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one

3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95843170) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID95843170
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESCOCCC(=O)N1CC[C@@H](Cc2nccn2C)C1
InChIInChI=1S/C13H21N3O2/c1-15-7-5-14-12(15)9-11-3-6-16(10-11)13(17)4-8-18-2/h5,7,11H,3-4,6,8-10H2,1-2H3/t11-/m0/s1
InChIKeyPLNAICDCEXXJJR-NSHDSACASA-N
XLogP0.85
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one
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3-methoxy-1-[3-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]propan-1-one
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3-methoxy-1-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one
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3-methoxy-1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one
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(2R)-2-amino-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
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3-methoxy-1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]propan-1-one
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1-(2,6-dimethylmorpholin-4-yl)-2-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone
CID 86771068
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one (CID 95843170) is 3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one is COCCC(=O)N1CC[C@@H](Cc2nccn2C)C1.
What is the InChIKey of 3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is PLNAICDCEXXJJR-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O2/c1-15-7-5-14-12(15)9-11-3-6-16(10-11)13(17)4-8-18-2/h5,7,11H,3-4,6,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one?
3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 251.33 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[(3S)-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95843170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).