2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one

C13H17NO4 — CID 91767875

IUPAC2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
SMILESCOCC1CCN(C(=O)c2cc(=O)cc(C)o2)C1
InChIInChI=1S/C13H17NO4/c1-9-5-11(15)6-12(18-9)13(16)14-4-3-10(7-14)8-17-2/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyROPKFDYZDLPSRB-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.06
Rot. Bonds3

About 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one

2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one (PubChem CID 91767875) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
PubChem CID91767875
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
SMILESCOCC1CCN(C(=O)c2cc(=O)cc(C)o2)C1
InChIInChI=1S/C13H17NO4/c1-9-5-11(15)6-12(18-9)13(16)14-4-3-10(7-14)8-17-2/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyROPKFDYZDLPSRB-UHFFFAOYSA-N
XLogP1.06
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one?
The IUPAC name of 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one (CID 91767875) is 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one.
What is the SMILES notation for 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one?
The canonical SMILES for 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one is COCC1CCN(C(=O)c2cc(=O)cc(C)o2)C1.
What is the InChIKey of 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one?
The InChIKey is ROPKFDYZDLPSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-5-11(15)6-12(18-9)13(16)14-4-3-10(7-14)8-17-2/h5-6,10H,3-4,7-8H2,1-2H3.
What are the key properties of 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one?
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one has a molecular weight of 251.28 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one is sourced from PubChem (CID 91767875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).