1-[(2S,4S)-4-acetyl-2-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one

C13H23NO3 — CID 59074640

IUPAC1-[(2S,4S)-4-acetyl-2-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCOC[C@]1(C)C[C@H](C(C)=O)CN1C(=O)C(C)C
InChIInChI=1S/C13H23NO3/c1-9(2)12(16)14-7-11(10(3)15)6-13(14,4)8-17-5/h9,11H,6-8H2,1-5H3/t11-,13-/m0/s1
InChIKeyNJNUGFWQXVWKOF-AAEUAGOBSA-N
MW241.33 g/mol
LogP1.49
Rot. Bonds4

About 1-[(2S,4S)-4-acetyl-2-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one

1-[(2S,4S)-4-acetyl-2-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 59074640) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-[(2S,4S)-4-acetyl-2-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-acetyl-2-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID59074640
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name1-[(2S,4S)-4-acetyl-2-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCOC[C@]1(C)C[C@H](C(C)=O)CN1C(=O)C(C)C
InChIInChI=1S/C13H23NO3/c1-9(2)12(16)14-7-11(10(3)15)6-13(14,4)8-17-5/h9,11H,6-8H2,1-5H3/t11-,13-/m0/s1
InChIKeyNJNUGFWQXVWKOF-AAEUAGOBSA-N
XLogP1.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-acetyl-2-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S,4S)-4-acetyl-2-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one (CID 59074640) is 1-[(2S,4S)-4-acetyl-2-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-acetyl-2-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-acetyl-2-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one is COC[C@]1(C)C[C@H](C(C)=O)CN1C(=O)C(C)C.
What is the InChIKey of 1-[(2S,4S)-4-acetyl-2-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is NJNUGFWQXVWKOF-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9(2)12(16)14-7-11(10(3)15)6-13(14,4)8-17-5/h9,11H,6-8H2,1-5H3/t11-,13-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-acetyl-2-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(2S,4S)-4-acetyl-2-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 241.33 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-acetyl-2-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 59074640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).