[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone

C18H24N4O3 — CID 128982533

IUPAC[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccccc1C(=O)N1CCC(O)(c2cn(C(C)C)nn2)C1
InChIInChI=1S/C18H24N4O3/c1-13(2)22-10-16(19-20-22)18(24)8-9-21(12-18)17(23)15-7-5-4-6-14(15)11-25-3/h4-7,10,13,24H,8-9,11-12H2,1-3H3
InChIKeyNDCCHKOXTYTPNK-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.74
Rot. Bonds5

About [3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone

[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone (PubChem CID 128982533) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is [3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone
PubChem CID128982533
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccccc1C(=O)N1CCC(O)(c2cn(C(C)C)nn2)C1
InChIInChI=1S/C18H24N4O3/c1-13(2)22-10-16(19-20-22)18(24)8-9-21(12-18)17(23)15-7-5-4-6-14(15)11-25-3/h4-7,10,13,24H,8-9,11-12H2,1-3H3
InChIKeyNDCCHKOXTYTPNK-UHFFFAOYSA-N
XLogP1.74
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 129484338
[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 129483484
[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-(1H-indol-7-yl)methanone
CID 129483190
(2-chlorofuran-3-yl)-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone
CID 128981287
[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 129484284
(2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone
CID 129482977
1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 129484596
4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 129484088
[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 128980568
3-fluoro-1-[2-(methoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119258547
[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 129483607
[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 129484052

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone?
The IUPAC name of [3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone (CID 128982533) is [3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for [3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone?
The canonical SMILES for [3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone is COCc1ccccc1C(=O)N1CCC(O)(c2cn(C(C)C)nn2)C1.
What is the InChIKey of [3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone?
The InChIKey is NDCCHKOXTYTPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-13(2)22-10-16(19-20-22)18(24)8-9-21(12-18)17(23)15-7-5-4-6-14(15)11-25-3/h4-7,10,13,24H,8-9,11-12H2,1-3H3.
What are the key properties of [3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone?
[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone has a molecular weight of 344.42 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 128982533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).