[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone

C17H21N3O3 — CID 128984884

IUPAC[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)c2cccc(Cn3ccnc3)c2)C1
InChIInChI=1S/C17H21N3O3/c1-23-16-8-15(11-21)20(10-16)17(22)14-4-2-3-13(7-14)9-19-6-5-18-12-19/h2-7,12,15-16,21H,8-11H2,1H3/t15-,16+/m0/s1
InChIKeyYDJUNOMIVSOMFR-JKSUJKDBSA-N
MW315.37 g/mol
LogP1.15
Rot. Bonds5

About [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone

[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone (PubChem CID 128984884) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
PubChem CID128984884
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)c2cccc(Cn3ccnc3)c2)C1
InChIInChI=1S/C17H21N3O3/c1-23-16-8-15(11-21)20(10-16)17(22)14-4-2-3-13(7-14)9-19-6-5-18-12-19/h2-7,12,15-16,21H,8-11H2,1H3/t15-,16+/m0/s1
InChIKeyYDJUNOMIVSOMFR-JKSUJKDBSA-N
XLogP1.15
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone with MolForge

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Related Compounds

[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128984749
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128985160
3-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]benzamide
CID 128971410
3-(imidazol-1-ylmethyl)benzoate
CID 7219979
(4-bromo-3-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128984758
2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid
CID 166303751
[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 129455816
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 128985416
[3-(hydroxymethyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 121105751
4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 128984441
1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 128985487
2-[4-methoxy-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 122109331

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone (CID 128984884) is [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone is CO[C@@H]1C[C@@H](CO)N(C(=O)c2cccc(Cn3ccnc3)c2)C1.
What is the InChIKey of [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone?
The InChIKey is YDJUNOMIVSOMFR-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-23-16-8-15(11-21)20(10-16)17(22)14-4-2-3-13(7-14)9-19-6-5-18-12-19/h2-7,12,15-16,21H,8-11H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone?
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone has a molecular weight of 315.37 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 128984884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).