(2S,3R)-3-methoxy-2-methyl-1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one

C13H25NO2 — CID 58185414

IUPAC(2S,3R)-3-methoxy-2-methyl-1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one
SMILESCO[C@H](C)[C@H](C)C(=O)N1CC[C@H](C(C)C)C1
InChIInChI=1S/C13H25NO2/c1-9(2)12-6-7-14(8-12)13(15)10(3)11(4)16-5/h9-12H,6-8H2,1-5H3/t10-,11+,12-/m0/s1
InChIKeyAROWJOYRVRUTHG-TUAOUCFPSA-N
MW227.35 g/mol
LogP2.16
Rot. Bonds4

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

(2S,3R)-3-methoxy-2-methyl-1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one (PubChem CID 58185414) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (2S,3R)-3-methoxy-2-methyl-1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3R)-3-methoxy-2-methyl-1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one
PubChem CID58185414
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(2S,3R)-3-methoxy-2-methyl-1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one
SMILESCO[C@H](C)[C@H](C)C(=O)N1CC[C@H](C(C)C)C1
InChIInChI=1S/C13H25NO2/c1-9(2)12-6-7-14(8-12)13(15)10(3)11(4)16-5/h9-12H,6-8H2,1-5H3/t10-,11+,12-/m0/s1
InChIKeyAROWJOYRVRUTHG-TUAOUCFPSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methoxy-2-methyl-1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S,3R)-3-methoxy-2-methyl-1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one (CID 58185414) is (2S,3R)-3-methoxy-2-methyl-1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S,3R)-3-methoxy-2-methyl-1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S,3R)-3-methoxy-2-methyl-1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one is CO[C@H](C)[C@H](C)C(=O)N1CC[C@H](C(C)C)C1.
What is the InChIKey of (2S,3R)-3-methoxy-2-methyl-1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one?
The InChIKey is AROWJOYRVRUTHG-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9(2)12-6-7-14(8-12)13(15)10(3)11(4)16-5/h9-12H,6-8H2,1-5H3/t10-,11+,12-/m0/s1.
What are the key properties of (2S,3R)-3-methoxy-2-methyl-1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one?
(2S,3R)-3-methoxy-2-methyl-1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one has a molecular weight of 227.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methoxy-2-methyl-1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 58185414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).