1-[(2S,3S)-3-methoxy-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one

C12H23NO2 — CID 171576108

IUPAC1-[(2S,3S)-3-methoxy-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
SMILESCO[C@H]1CCN(C(C)C)[C@@H]1C(=O)C(C)C
InChIInChI=1S/C12H23NO2/c1-8(2)12(14)11-10(15-5)6-7-13(11)9(3)4/h8-11H,6-7H2,1-5H3/t10-,11-/m0/s1
InChIKeyPNXXEHXAYJFTHW-QWRGUYRKSA-N
MW213.32 g/mol
LogP1.71
Rot. Bonds4

About 1-[(2S,3S)-3-methoxy-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one

1-[(2S,3S)-3-methoxy-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one (PubChem CID 171576108) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-[(2S,3S)-3-methoxy-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-3-methoxy-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
PubChem CID171576108
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-[(2S,3S)-3-methoxy-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
SMILESCO[C@H]1CCN(C(C)C)[C@@H]1C(=O)C(C)C
InChIInChI=1S/C12H23NO2/c1-8(2)12(14)11-10(15-5)6-7-13(11)9(3)4/h8-11H,6-7H2,1-5H3/t10-,11-/m0/s1
InChIKeyPNXXEHXAYJFTHW-QWRGUYRKSA-N
XLogP1.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-methoxy-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S,3S)-3-methoxy-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one (CID 171576108) is 1-[(2S,3S)-3-methoxy-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S,3S)-3-methoxy-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S,3S)-3-methoxy-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one is CO[C@H]1CCN(C(C)C)[C@@H]1C(=O)C(C)C.
What is the InChIKey of 1-[(2S,3S)-3-methoxy-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one?
The InChIKey is PNXXEHXAYJFTHW-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H23NO2/c1-8(2)12(14)11-10(15-5)6-7-13(11)9(3)4/h8-11H,6-7H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-methoxy-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one?
1-[(2S,3S)-3-methoxy-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one has a molecular weight of 213.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-methoxy-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 171576108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).