1-[(2S,4R)-2-acetyl-4-methoxypyrrolidin-1-yl]propan-1-one

C10H17NO3 — CID 163896196

IUPAC1-[(2S,4R)-2-acetyl-4-methoxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@H](OC)C[C@H]1C(C)=O
InChIInChI=1S/C10H17NO3/c1-4-10(13)11-6-8(14-3)5-9(11)7(2)12/h8-9H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeyQFVBBUKKGZVAHM-BDAKNGLRSA-N
MW199.25 g/mol
LogP0.60
Rot. Bonds3

About 1-[(2S,4R)-2-acetyl-4-methoxypyrrolidin-1-yl]propan-1-one

1-[(2S,4R)-2-acetyl-4-methoxypyrrolidin-1-yl]propan-1-one (PubChem CID 163896196) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-[(2S,4R)-2-acetyl-4-methoxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-acetyl-4-methoxypyrrolidin-1-yl]propan-1-one
PubChem CID163896196
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name1-[(2S,4R)-2-acetyl-4-methoxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@H](OC)C[C@H]1C(C)=O
InChIInChI=1S/C10H17NO3/c1-4-10(13)11-6-8(14-3)5-9(11)7(2)12/h8-9H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeyQFVBBUKKGZVAHM-BDAKNGLRSA-N
XLogP0.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-acetyl-4-methoxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-2-acetyl-4-methoxypyrrolidin-1-yl]propan-1-one (CID 163896196) is 1-[(2S,4R)-2-acetyl-4-methoxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-acetyl-4-methoxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-acetyl-4-methoxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1C[C@H](OC)C[C@H]1C(C)=O.
What is the InChIKey of 1-[(2S,4R)-2-acetyl-4-methoxypyrrolidin-1-yl]propan-1-one?
The InChIKey is QFVBBUKKGZVAHM-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-10(13)11-6-8(14-3)5-9(11)7(2)12/h8-9H,4-6H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-acetyl-4-methoxypyrrolidin-1-yl]propan-1-one?
1-[(2S,4R)-2-acetyl-4-methoxypyrrolidin-1-yl]propan-1-one has a molecular weight of 199.25 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-acetyl-4-methoxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 163896196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).