(2S)-3-methoxy-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one

C9H15NO2 — CID 58443716

IUPAC(2S)-3-methoxy-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one
SMILESCOC1=CC(=O)N[C@H]1CC(C)C
InChIInChI=1S/C9H15NO2/c1-6(2)4-7-8(12-3)5-9(11)10-7/h5-7H,4H2,1-3H3,(H,10,11)/t7-/m0/s1
InChIKeyLSDRFKHHOYLEEB-ZETCQYMHSA-N
MW169.22 g/mol
LogP1.06
Rot. Bonds3

About (2S)-3-methoxy-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one

(2S)-3-methoxy-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one (PubChem CID 58443716) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (2S)-3-methoxy-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-methoxy-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one
PubChem CID58443716
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(2S)-3-methoxy-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one
SMILESCOC1=CC(=O)N[C@H]1CC(C)C
InChIInChI=1S/C9H15NO2/c1-6(2)4-7-8(12-3)5-9(11)10-7/h5-7H,4H2,1-3H3,(H,10,11)/t7-/m0/s1
InChIKeyLSDRFKHHOYLEEB-ZETCQYMHSA-N
XLogP1.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methoxy-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one?
The IUPAC name of (2S)-3-methoxy-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one (CID 58443716) is (2S)-3-methoxy-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one.
What is the SMILES notation for (2S)-3-methoxy-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one?
The canonical SMILES for (2S)-3-methoxy-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one is COC1=CC(=O)N[C@H]1CC(C)C.
What is the InChIKey of (2S)-3-methoxy-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one?
The InChIKey is LSDRFKHHOYLEEB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(2)4-7-8(12-3)5-9(11)10-7/h5-7H,4H2,1-3H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (2S)-3-methoxy-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one?
(2S)-3-methoxy-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one has a molecular weight of 169.22 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methoxy-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 58443716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).