1-[(2S,5R)-5-(methoxymethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one

C13H25NO2 — CID 122532911

IUPAC1-[(2S,5R)-5-(methoxymethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
SMILESCOC[C@H]1CC[C@@H](C(=O)C(C)C)N1C(C)C
InChIInChI=1S/C13H25NO2/c1-9(2)13(15)12-7-6-11(8-16-5)14(12)10(3)4/h9-12H,6-8H2,1-5H3/t11-,12+/m1/s1
InChIKeyPMABDGPYRLUKPD-NEPJUHHUSA-N
MW227.35 g/mol
LogP2.10
Rot. Bonds5

About 1-[(2S,5R)-5-(methoxymethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one

1-[(2S,5R)-5-(methoxymethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one (PubChem CID 122532911) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[(2S,5R)-5-(methoxymethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,5R)-5-(methoxymethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
PubChem CID122532911
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-[(2S,5R)-5-(methoxymethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
SMILESCOC[C@H]1CC[C@@H](C(=O)C(C)C)N1C(C)C
InChIInChI=1S/C13H25NO2/c1-9(2)13(15)12-7-6-11(8-16-5)14(12)10(3)4/h9-12H,6-8H2,1-5H3/t11-,12+/m1/s1
InChIKeyPMABDGPYRLUKPD-NEPJUHHUSA-N
XLogP2.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-(methoxymethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S,5R)-5-(methoxymethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one (CID 122532911) is 1-[(2S,5R)-5-(methoxymethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S,5R)-5-(methoxymethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S,5R)-5-(methoxymethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one is COC[C@H]1CC[C@@H](C(=O)C(C)C)N1C(C)C.
What is the InChIKey of 1-[(2S,5R)-5-(methoxymethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one?
The InChIKey is PMABDGPYRLUKPD-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9(2)13(15)12-7-6-11(8-16-5)14(12)10(3)4/h9-12H,6-8H2,1-5H3/t11-,12+/m1/s1.
What are the key properties of 1-[(2S,5R)-5-(methoxymethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one?
1-[(2S,5R)-5-(methoxymethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one has a molecular weight of 227.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-(methoxymethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 122532911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).