(3S,4S,5R)-4,5-dimethyl-3-pyrrol-1-yloxolan-2-one

C10H13NO2 — CID 162997410

IUPAC(3S,4S,5R)-4,5-dimethyl-3-pyrrol-1-yloxolan-2-one
SMILESC[C@H]1[C@H](n2cccc2)C(=O)O[C@@H]1C
InChIInChI=1S/C10H13NO2/c1-7-8(2)13-10(12)9(7)11-5-3-4-6-11/h3-9H,1-2H3/t7-,8-,9+/m1/s1
InChIKeyFQOZVPSDBMEZFP-HLTSFMKQSA-N
MW179.22 g/mol
LogP1.61
Rot. Bonds1

About (3S,4S,5R)-4,5-dimethyl-3-pyrrol-1-yloxolan-2-one

(3S,4S,5R)-4,5-dimethyl-3-pyrrol-1-yloxolan-2-one (PubChem CID 162997410) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (3S,4S,5R)-4,5-dimethyl-3-pyrrol-1-yloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-4,5-dimethyl-3-pyrrol-1-yloxolan-2-one
PubChem CID162997410
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(3S,4S,5R)-4,5-dimethyl-3-pyrrol-1-yloxolan-2-one
SMILESC[C@H]1[C@H](n2cccc2)C(=O)O[C@@H]1C
InChIInChI=1S/C10H13NO2/c1-7-8(2)13-10(12)9(7)11-5-3-4-6-11/h3-9H,1-2H3/t7-,8-,9+/m1/s1
InChIKeyFQOZVPSDBMEZFP-HLTSFMKQSA-N
XLogP1.61
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4,5-dimethyl-3-pyrrol-1-yloxolan-2-one?
The IUPAC name of (3S,4S,5R)-4,5-dimethyl-3-pyrrol-1-yloxolan-2-one (CID 162997410) is (3S,4S,5R)-4,5-dimethyl-3-pyrrol-1-yloxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-4,5-dimethyl-3-pyrrol-1-yloxolan-2-one?
The canonical SMILES for (3S,4S,5R)-4,5-dimethyl-3-pyrrol-1-yloxolan-2-one is C[C@H]1[C@H](n2cccc2)C(=O)O[C@@H]1C.
What is the InChIKey of (3S,4S,5R)-4,5-dimethyl-3-pyrrol-1-yloxolan-2-one?
The InChIKey is FQOZVPSDBMEZFP-HLTSFMKQSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7-8(2)13-10(12)9(7)11-5-3-4-6-11/h3-9H,1-2H3/t7-,8-,9+/m1/s1.
What are the key properties of (3S,4S,5R)-4,5-dimethyl-3-pyrrol-1-yloxolan-2-one?
(3S,4S,5R)-4,5-dimethyl-3-pyrrol-1-yloxolan-2-one has a molecular weight of 179.22 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4,5-dimethyl-3-pyrrol-1-yloxolan-2-one is sourced from PubChem (CID 162997410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).