(3S,4S)-3,4-dimethyl-3,4-dihydropyrrol-2-one

C6H9NO — CID 71407952

IUPAC(3S,4S)-3,4-dimethyl-3,4-dihydropyrrol-2-one
SMILESC[C@@H]1C=NC(=O)[C@H]1C
InChIInChI=1S/C6H9NO/c1-4-3-7-6(8)5(4)2/h3-5H,1-2H3/t4-,5+/m1/s1
InChIKeyMLSYNRZKDWSGOI-UHNVWZDZSA-N
MW111.14 g/mol
LogP0.87
Rot. Bonds

About (3S,4S)-3,4-dimethyl-3,4-dihydropyrrol-2-one

(3S,4S)-3,4-dimethyl-3,4-dihydropyrrol-2-one (PubChem CID 71407952) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (3S,4S)-3,4-dimethyl-3,4-dihydropyrrol-2-one.

Molecular Properties

Compound Name(3S,4S)-3,4-dimethyl-3,4-dihydropyrrol-2-one
PubChem CID71407952
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(3S,4S)-3,4-dimethyl-3,4-dihydropyrrol-2-one
SMILESC[C@@H]1C=NC(=O)[C@H]1C
InChIInChI=1S/C6H9NO/c1-4-3-7-6(8)5(4)2/h3-5H,1-2H3/t4-,5+/m1/s1
InChIKeyMLSYNRZKDWSGOI-UHNVWZDZSA-N
XLogP0.87
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dimethyl-3,4-dihydropyrrol-2-one?
The IUPAC name of (3S,4S)-3,4-dimethyl-3,4-dihydropyrrol-2-one (CID 71407952) is (3S,4S)-3,4-dimethyl-3,4-dihydropyrrol-2-one.
What is the SMILES notation for (3S,4S)-3,4-dimethyl-3,4-dihydropyrrol-2-one?
The canonical SMILES for (3S,4S)-3,4-dimethyl-3,4-dihydropyrrol-2-one is C[C@@H]1C=NC(=O)[C@H]1C.
What is the InChIKey of (3S,4S)-3,4-dimethyl-3,4-dihydropyrrol-2-one?
The InChIKey is MLSYNRZKDWSGOI-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H9NO/c1-4-3-7-6(8)5(4)2/h3-5H,1-2H3/t4-,5+/m1/s1.
What are the key properties of (3S,4S)-3,4-dimethyl-3,4-dihydropyrrol-2-one?
(3S,4S)-3,4-dimethyl-3,4-dihydropyrrol-2-one has a molecular weight of 111.14 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dimethyl-3,4-dihydropyrrol-2-one is sourced from PubChem (CID 71407952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).