3-hydroxy-1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylbutan-1-one

C12H23NO3 — CID 147228572

IUPAC3-hydroxy-1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylbutan-1-one
SMILESCOCC1C[C@@H](C)N(C(=O)C(C)C(C)O)C1
InChIInChI=1S/C12H23NO3/c1-8-5-11(7-16-4)6-13(8)12(15)9(2)10(3)14/h8-11,14H,5-7H2,1-4H3/t8-,9?,10?,11?/m1/s1
InChIKeyCILLRGFVXWZCJP-XUHYKBHQSA-N
MW229.32 g/mol
LogP0.89
Rot. Bonds4

About 3-hydroxy-1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylbutan-1-one

3-hydroxy-1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylbutan-1-one (PubChem CID 147228572) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-hydroxy-1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylbutan-1-one
PubChem CID147228572
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-hydroxy-1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylbutan-1-one
SMILESCOCC1C[C@@H](C)N(C(=O)C(C)C(C)O)C1
InChIInChI=1S/C12H23NO3/c1-8-5-11(7-16-4)6-13(8)12(15)9(2)10(3)14/h8-11,14H,5-7H2,1-4H3/t8-,9?,10?,11?/m1/s1
InChIKeyCILLRGFVXWZCJP-XUHYKBHQSA-N
XLogP0.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 3-hydroxy-1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylbutan-1-one (CID 147228572) is 3-hydroxy-1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 3-hydroxy-1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 3-hydroxy-1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylbutan-1-one is COCC1C[C@@H](C)N(C(=O)C(C)C(C)O)C1.
What is the InChIKey of 3-hydroxy-1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylbutan-1-one?
The InChIKey is CILLRGFVXWZCJP-XUHYKBHQSA-N. The full InChI is InChI=1S/C12H23NO3/c1-8-5-11(7-16-4)6-13(8)12(15)9(2)10(3)14/h8-11,14H,5-7H2,1-4H3/t8-,9?,10?,11?/m1/s1.
What are the key properties of 3-hydroxy-1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylbutan-1-one?
3-hydroxy-1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylbutan-1-one has a molecular weight of 229.32 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 147228572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).