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

C8H13NO2 — CID 45095977

IUPAC(2S)-3-methoxy-2-propan-2-yl-1,2-dihydropyrrol-5-one
SMILESCOC1=CC(=O)N[C@H]1C(C)C
InChIInChI=1S/C8H13NO2/c1-5(2)8-6(11-3)4-7(10)9-8/h4-5,8H,1-3H3,(H,9,10)/t8-/m0/s1
InChIKeyCTMNTJJCOFENNG-QMMMGPOBSA-N
MW155.20 g/mol
LogP0.67
Rot. Bonds2

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

(2S)-3-methoxy-2-propan-2-yl-1,2-dihydropyrrol-5-one (PubChem CID 45095977) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (2S)-3-methoxy-2-propan-2-yl-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-methoxy-2-propan-2-yl-1,2-dihydropyrrol-5-one
PubChem CID45095977
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(2S)-3-methoxy-2-propan-2-yl-1,2-dihydropyrrol-5-one
SMILESCOC1=CC(=O)N[C@H]1C(C)C
InChIInChI=1S/C8H13NO2/c1-5(2)8-6(11-3)4-7(10)9-8/h4-5,8H,1-3H3,(H,9,10)/t8-/m0/s1
InChIKeyCTMNTJJCOFENNG-QMMMGPOBSA-N
XLogP0.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.67
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-propan-2-yl-1,2-dihydropyrrol-5-one?
The IUPAC name of (2S)-3-methoxy-2-propan-2-yl-1,2-dihydropyrrol-5-one (CID 45095977) is (2S)-3-methoxy-2-propan-2-yl-1,2-dihydropyrrol-5-one.
What is the SMILES notation for (2S)-3-methoxy-2-propan-2-yl-1,2-dihydropyrrol-5-one?
The canonical SMILES for (2S)-3-methoxy-2-propan-2-yl-1,2-dihydropyrrol-5-one is COC1=CC(=O)N[C@H]1C(C)C.
What is the InChIKey of (2S)-3-methoxy-2-propan-2-yl-1,2-dihydropyrrol-5-one?
The InChIKey is CTMNTJJCOFENNG-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5(2)8-6(11-3)4-7(10)9-8/h4-5,8H,1-3H3,(H,9,10)/t8-/m0/s1.
What are the key properties of (2S)-3-methoxy-2-propan-2-yl-1,2-dihydropyrrol-5-one?
(2S)-3-methoxy-2-propan-2-yl-1,2-dihydropyrrol-5-one has a molecular weight of 155.20 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methoxy-2-propan-2-yl-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 45095977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).