1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone

C16H20N4O2 — CID 97062773

IUPAC1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone
SMILESCOC[C@@H]1CCCN1C(=O)Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C16H20N4O2/c1-22-12-14-8-5-9-20(14)16(21)11-19-10-15(17-18-19)13-6-3-2-4-7-13/h2-4,6-7,10,14H,5,8-9,11-12H2,1H3/t14-/m0/s1
InChIKeyOQOVURFRKKDBEP-AWEZNQCLSA-N
MW300.36 g/mol
LogP1.58
Rot. Bonds5

About 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone

1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone (PubChem CID 97062773) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone
PubChem CID97062773
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone
SMILESCOC[C@@H]1CCCN1C(=O)Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C16H20N4O2/c1-22-12-14-8-5-9-20(14)16(21)11-19-10-15(17-18-19)13-6-3-2-4-7-13/h2-4,6-7,10,14H,5,8-9,11-12H2,1H3/t14-/m0/s1
InChIKeyOQOVURFRKKDBEP-AWEZNQCLSA-N
XLogP1.58
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone
CID 71917448
(2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile
CID 90655548
(4S)-3-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-phenyl-1,3-oxazolidin-2-one
CID 72841991
1-[2-[4-(methoxymethyl)triazol-1-yl]acetyl]-N-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 123974612
[(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone
CID 97301456
3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 83624626
[(2S)-2-(methoxymethyl)piperidin-1-yl]-[1-(naphthalen-1-ylmethyl)triazol-4-yl]methanone
CID 42194310
tert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
CID 97350542
(2R)-2-hydroxy-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 12714099
N-(1-ethylpiperidin-4-yl)-N-methyl-2-(4-phenyltriazol-1-yl)acetamide
CID 127481110
1-(2-methoxyethyl)-4-phenyltriazole
CID 50852603
[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]-(2-phenylphenyl)methanone
CID 14068808

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone?
The IUPAC name of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone (CID 97062773) is 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone is COC[C@@H]1CCCN1C(=O)Cn1cc(-c2ccccc2)nn1.
What is the InChIKey of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone?
The InChIKey is OQOVURFRKKDBEP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-22-12-14-8-5-9-20(14)16(21)11-19-10-15(17-18-19)13-6-3-2-4-7-13/h2-4,6-7,10,14H,5,8-9,11-12H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone?
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone has a molecular weight of 300.36 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-phenyltriazol-1-yl)ethanone is sourced from PubChem (CID 97062773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).