(3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one

C11H21NO3 — CID 59953235

IUPAC(3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one
SMILESCOC1C[C@@H](C(O)[C@H](C)C(C)=O)N(C)C1
InChIInChI=1S/C11H21NO3/c1-7(8(2)13)11(14)10-5-9(15-4)6-12(10)3/h7,9-11,14H,5-6H2,1-4H3/t7-,9?,10+,11?/m1/s1
InChIKeyLNPXERONYKPFSH-YJVKZPBASA-N
MW215.29 g/mol
LogP0.29
Rot. Bonds4

About (3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one

(3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one (PubChem CID 59953235) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is (3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one
PubChem CID59953235
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name(3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one
SMILESCOC1C[C@@H](C(O)[C@H](C)C(C)=O)N(C)C1
InChIInChI=1S/C11H21NO3/c1-7(8(2)13)11(14)10-5-9(15-4)6-12(10)3/h7,9-11,14H,5-6H2,1-4H3/t7-,9?,10+,11?/m1/s1
InChIKeyLNPXERONYKPFSH-YJVKZPBASA-N
XLogP0.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-hydroxy-3-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-2-methylpropanamide
CID 59885098
(2R)-1-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-2-methylbutan-1-ol
CID 59953233
4-Hydroxy-3-methyl-4-(1-propanoylpyrrolidin-2-yl)butan-2-one
CID 124034115
1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-hydroxybutan-2-one
CID 157521555
(2S)-3-hydroxy-3-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-2-methylpropanamide;vanadium
CID 159274236
(3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one;vanadium
CID 160289952
1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one
CID 161130023
3-Hydroxy-3-(4-methoxy-1-methylpyrrolidin-2-yl)-2-methylpropanamide
CID 18724104
1-(4-Methoxy-1-methylpyrrolidin-2-yl)-2-methylbutan-1-ol
CID 20647905
4-Hydroxy-4-(4-methoxy-1-methylpyrrolidin-2-yl)-3-methylbutan-2-one
CID 20647909
(4R)-4-methoxy-3-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]butan-2-one
CID 144461649
4-Methoxy-3-methyl-4-(1-methylpyrrolidin-2-yl)butan-2-one
CID 144461687

Frequently Asked Questions

What is the IUPAC name of (3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one (CID 59953235) is (3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one is COC1C[C@@H](C(O)[C@H](C)C(C)=O)N(C)C1.
What is the InChIKey of (3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one?
The InChIKey is LNPXERONYKPFSH-YJVKZPBASA-N. The full InChI is InChI=1S/C11H21NO3/c1-7(8(2)13)11(14)10-5-9(15-4)6-12(10)3/h7,9-11,14H,5-6H2,1-4H3/t7-,9?,10+,11?/m1/s1.
What are the key properties of (3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one?
(3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one has a molecular weight of 215.29 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-hydroxy-4-[(2S)-4-methoxy-1-methylpyrrolidin-2-yl]-3-methylbutan-2-one is sourced from PubChem (CID 59953235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).