1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone

C15H21NO4 — CID 148573605

IUPAC1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone
SMILESCOc1cc(OC)c([C@@H]2CCN(C)C2)c(O)c1C(C)=O
InChIInChI=1S/C15H21NO4/c1-9(17)13-11(19-3)7-12(20-4)14(15(13)18)10-5-6-16(2)8-10/h7,10,18H,5-6,8H2,1-4H3/t10-/m1/s1
InChIKeyMXIYXXUTMHYLAY-SNVBAGLBSA-N
MW279.34 g/mol
LogP2.03
Rot. Bonds4

About 1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone

1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone (PubChem CID 148573605) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone
PubChem CID148573605
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone
SMILESCOc1cc(OC)c([C@@H]2CCN(C)C2)c(O)c1C(C)=O
InChIInChI=1S/C15H21NO4/c1-9(17)13-11(19-3)7-12(20-4)14(15(13)18)10-5-6-16(2)8-10/h7,10,18H,5-6,8H2,1-4H3/t10-/m1/s1
InChIKeyMXIYXXUTMHYLAY-SNVBAGLBSA-N
XLogP2.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate
CID 144686827
1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone
CID 164959426
1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone
CID 87404895
1-[5-cyclopropyl-2-hydroxy-3-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxyphenyl]ethanone
CID 153379569
2-amino-5,7-dimethoxy-8-(1-methylpyrrolidin-3-yl)chromen-4-one
CID 144595649
(E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one
CID 86272954
methyl 2-[(2R,3S)-3-(3-acetyl-2,4,6-trimethoxyphenyl)-1-methylpyrrolidin-2-yl]acetate
CID 175783980
6-methoxy-2-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxylic acid
CID 116862342
1-[4-methyl-6-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]ethanone
CID 116895403
1-[4-chloro-5-(1-methylpyrrolidin-3-yl)furan-2-yl]ethanone
CID 84691496
4-bromo-N-[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]benzamide
CID 54192702
(3S)-4-(2,4-dimethoxy-6-methylphenyl)-1-methylpiperidin-3-ol
CID 164959425

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone (CID 148573605) is 1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone is COc1cc(OC)c([C@@H]2CCN(C)C2)c(O)c1C(C)=O.
What is the InChIKey of 1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone?
The InChIKey is MXIYXXUTMHYLAY-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9(17)13-11(19-3)7-12(20-4)14(15(13)18)10-5-6-16(2)8-10/h7,10,18H,5-6,8H2,1-4H3/t10-/m1/s1.
What are the key properties of 1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone?
1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone has a molecular weight of 279.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone is sourced from PubChem (CID 148573605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).