1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C18H22N4O3 — CID 167642532

IUPAC1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cc(CO)nn2)[C@H](OCc2cccc(C)c2)C1
InChIInChI=1S/C18H22N4O3/c1-3-18(24)21-9-16(22-8-15(11-23)19-20-22)17(10-21)25-12-14-6-4-5-13(2)7-14/h3-8,16-17,23H,1,9-12H2,2H3/t16-,17-/m1/s1
InChIKeyDAEGJGBWIFRKQY-IAGOWNOFSA-N
MW342.40 g/mol
LogP1.23
Rot. Bonds6

About 1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 167642532) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID167642532
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cc(CO)nn2)[C@H](OCc2cccc(C)c2)C1
InChIInChI=1S/C18H22N4O3/c1-3-18(24)21-9-16(22-8-15(11-23)19-20-22)17(10-21)25-12-14-6-4-5-13(2)7-14/h3-8,16-17,23H,1,9-12H2,2H3/t16-,17-/m1/s1
InChIKeyDAEGJGBWIFRKQY-IAGOWNOFSA-N
XLogP1.23
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]-1,3-oxazolidin-2-one
CID 167642530
1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one
CID 167534117
1-methyl-N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-sulfonamide
CID 167569674
N-[(3R,4R)-4-[(3-methylphenyl)methoxy]-1-prop-2-enoylpyrrolidin-3-yl]pyridine-3-sulfonamide
CID 167569670
1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile
CID 166100734
1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100714
1-[(3R,4R)-3-[(5-methyl-1,3-benzothiazol-2-yl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one
CID 167534119
[1-[(3-methylphenyl)methyl]triazol-4-yl]methanol
CID 24786458
(3-methylphenyl)methyl 4-(2,2-dimethoxyethyl)piperidine-1-carboxylate
CID 167470382
1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea
CID 172887559
1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone
CID 97487134
tert-butyl (3R,4R)-3-(3-cyanopyrazol-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 166100611

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 167642532) is 1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](n2cc(CO)nn2)[C@H](OCc2cccc(C)c2)C1.
What is the InChIKey of 1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is DAEGJGBWIFRKQY-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-18(24)21-9-16(22-8-15(11-23)19-20-22)17(10-21)25-12-14-6-4-5-13(2)7-14/h3-8,16-17,23H,1,9-12H2,2H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 342.40 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167642532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).