1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one

C12H19N3O3 — CID 136581475

IUPAC1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
SMILESCO[C@H]1CN(C(=O)CCc2cnc[nH]2)C[C@H]1OC
InChIInChI=1S/C12H19N3O3/c1-17-10-6-15(7-11(10)18-2)12(16)4-3-9-5-13-8-14-9/h5,8,10-11H,3-4,6-7H2,1-2H3,(H,13,14)/t10-,11+
InChIKeyFJRHFXGZRWQQBK-PHIMTYICSA-N
MW253.30 g/mol
LogP0.21
Rot. Bonds5

About 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one

1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one (PubChem CID 136581475) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
PubChem CID136581475
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
SMILESCO[C@H]1CN(C(=O)CCc2cnc[nH]2)C[C@H]1OC
InChIInChI=1S/C12H19N3O3/c1-17-10-6-15(7-11(10)18-2)12(16)4-3-9-5-13-8-14-9/h5,8,10-11H,3-4,6-7H2,1-2H3,(H,13,14)/t10-,11+
InChIKeyFJRHFXGZRWQQBK-PHIMTYICSA-N
XLogP0.21
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 1-[3-(1H-imidazol-5-yl)propanoyl]piperidine-3-carboxylate
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3-(1H-imidazol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
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methyl 6-(1H-imidazol-5-yl)hexanoate
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ethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate
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(4aR,8aS)-6-(3-cyclopropylpropanoyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
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(4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(3-phenylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
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3-(1H-imidazol-5-yl)-1-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one?
The IUPAC name of 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one (CID 136581475) is 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one is CO[C@H]1CN(C(=O)CCc2cnc[nH]2)C[C@H]1OC.
What is the InChIKey of 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one?
The InChIKey is FJRHFXGZRWQQBK-PHIMTYICSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-17-10-6-15(7-11(10)18-2)12(16)4-3-9-5-13-8-14-9/h5,8,10-11H,3-4,6-7H2,1-2H3,(H,13,14)/t10-,11+.
What are the key properties of 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one?
1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one has a molecular weight of 253.30 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one is sourced from PubChem (CID 136581475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).