1-(3-methoxypyrrolidin-1-yl)butan-1-one

C9H17NO2 — CID 19039686

IUPAC1-(3-methoxypyrrolidin-1-yl)butan-1-one
SMILESCCCC(=O)N1CCC(OC)C1
InChIInChI=1S/C9H17NO2/c1-3-4-9(11)10-6-5-8(7-10)12-2/h8H,3-7H2,1-2H3
InChIKeySYANPMSTFZEUOD-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.03
Rot. Bonds3

About 1-(3-methoxypyrrolidin-1-yl)butan-1-one

1-(3-methoxypyrrolidin-1-yl)butan-1-one (PubChem CID 19039686) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-(3-methoxypyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-methoxypyrrolidin-1-yl)butan-1-one
PubChem CID19039686
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-(3-methoxypyrrolidin-1-yl)butan-1-one
SMILESCCCC(=O)N1CCC(OC)C1
InChIInChI=1S/C9H17NO2/c1-3-4-9(11)10-6-5-8(7-10)12-2/h8H,3-7H2,1-2H3
InChIKeySYANPMSTFZEUOD-UHFFFAOYSA-N
XLogP1.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypyrrolidin-1-yl)butan-1-one?
The IUPAC name of 1-(3-methoxypyrrolidin-1-yl)butan-1-one (CID 19039686) is 1-(3-methoxypyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 1-(3-methoxypyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 1-(3-methoxypyrrolidin-1-yl)butan-1-one is CCCC(=O)N1CCC(OC)C1.
What is the InChIKey of 1-(3-methoxypyrrolidin-1-yl)butan-1-one?
The InChIKey is SYANPMSTFZEUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-4-9(11)10-6-5-8(7-10)12-2/h8H,3-7H2,1-2H3.
What are the key properties of 1-(3-methoxypyrrolidin-1-yl)butan-1-one?
1-(3-methoxypyrrolidin-1-yl)butan-1-one has a molecular weight of 171.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 19039686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).