1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone

C18H24N4O3 — CID 129484596

IUPAC1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CC[C@](O)(c3cn(C(C)C)nn3)C2)c1
InChIInChI=1S/C18H24N4O3/c1-13(2)22-11-16(19-20-22)18(24)7-8-21(12-18)17(23)10-14-5-4-6-15(9-14)25-3/h4-6,9,11,13,24H,7-8,10,12H2,1-3H3/t18-/m1/s1
InChIKeyURWHNIXUXKJOKM-GOSISDBHSA-N
MW344.42 g/mol
LogP1.53
Rot. Bonds5

About 1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone

1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 129484596) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID129484596
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CC[C@](O)(c3cn(C(C)C)nn3)C2)c1
InChIInChI=1S/C18H24N4O3/c1-13(2)22-11-16(19-20-22)18(24)7-8-21(12-18)17(23)10-14-5-4-6-15(9-14)25-3/h4-6,9,11,13,24H,7-8,10,12H2,1-3H3/t18-/m1/s1
InChIKeyURWHNIXUXKJOKM-GOSISDBHSA-N
XLogP1.53
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 ≤ 51.53
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)-1-[(3-methoxyphenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 129486038
[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-[2-(methoxymethyl)phenyl]methanone
CID 128982533
1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 129482480
3-(furan-3-yl)-1-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 128981355
2-(2,5-dimethylphenyl)-1-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]ethanone
CID 129482503
(3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 129482534
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 128981400
[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-(1H-indol-7-yl)methanone
CID 129483190
4-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 129484088
(2,5-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]methanone
CID 129482977
1-[2-[2-(2-methoxyethoxy)acetyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
CID 3812253

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 129484596) is 1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CC[C@](O)(c3cn(C(C)C)nn3)C2)c1.
What is the InChIKey of 1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is URWHNIXUXKJOKM-GOSISDBHSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-13(2)22-11-16(19-20-22)18(24)7-8-21(12-18)17(23)10-14-5-4-6-15(9-14)25-3/h4-6,9,11,13,24H,7-8,10,12H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 344.42 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 129484596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).