1-[(3S,5S)-5-(methoxymethyl)-5-methylpyrrolidin-3-yl]ethanone

C9H17NO2 — CID 59074637

IUPAC1-[(3S,5S)-5-(methoxymethyl)-5-methylpyrrolidin-3-yl]ethanone
SMILESCOC[C@]1(C)C[C@H](C(C)=O)CN1
InChIInChI=1S/C9H17NO2/c1-7(11)8-4-9(2,6-12-3)10-5-8/h8,10H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeySKXQRCMHGKJLAL-IUCAKERBSA-N
MW171.24 g/mol
LogP0.59
Rot. Bonds3

About 1-[(3S,5S)-5-(methoxymethyl)-5-methylpyrrolidin-3-yl]ethanone

1-[(3S,5S)-5-(methoxymethyl)-5-methylpyrrolidin-3-yl]ethanone (PubChem CID 59074637) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-[(3S,5S)-5-(methoxymethyl)-5-methylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,5S)-5-(methoxymethyl)-5-methylpyrrolidin-3-yl]ethanone
PubChem CID59074637
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-[(3S,5S)-5-(methoxymethyl)-5-methylpyrrolidin-3-yl]ethanone
SMILESCOC[C@]1(C)C[C@H](C(C)=O)CN1
InChIInChI=1S/C9H17NO2/c1-7(11)8-4-9(2,6-12-3)10-5-8/h8,10H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeySKXQRCMHGKJLAL-IUCAKERBSA-N
XLogP0.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-5-(methoxymethyl)-5-methylpyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(3S,5S)-5-(methoxymethyl)-5-methylpyrrolidin-3-yl]ethanone (CID 59074637) is 1-[(3S,5S)-5-(methoxymethyl)-5-methylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,5S)-5-(methoxymethyl)-5-methylpyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S,5S)-5-(methoxymethyl)-5-methylpyrrolidin-3-yl]ethanone is COC[C@]1(C)C[C@H](C(C)=O)CN1.
What is the InChIKey of 1-[(3S,5S)-5-(methoxymethyl)-5-methylpyrrolidin-3-yl]ethanone?
The InChIKey is SKXQRCMHGKJLAL-IUCAKERBSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(11)8-4-9(2,6-12-3)10-5-8/h8,10H,4-6H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of 1-[(3S,5S)-5-(methoxymethyl)-5-methylpyrrolidin-3-yl]ethanone?
1-[(3S,5S)-5-(methoxymethyl)-5-methylpyrrolidin-3-yl]ethanone has a molecular weight of 171.24 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-5-(methoxymethyl)-5-methylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 59074637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).