1-[(1S)-1-hydroxyethyl]-3,4,4-trimethylpyrrolidin-2-one

C9H17NO2 — CID 67974930

IUPAC1-[(1S)-1-hydroxyethyl]-3,4,4-trimethylpyrrolidin-2-one
SMILESCC1C(=O)N([C@H](C)O)CC1(C)C
InChIInChI=1S/C9H17NO2/c1-6-8(12)10(7(2)11)5-9(6,3)4/h6-7,11H,5H2,1-4H3/t6?,7-/m0/s1
InChIKeyIZKYTYYJEPMSCD-MLWJPKLSSA-N
MW171.24 g/mol
LogP0.83
Rot. Bonds1

About 1-[(1S)-1-hydroxyethyl]-3,4,4-trimethylpyrrolidin-2-one

1-[(1S)-1-hydroxyethyl]-3,4,4-trimethylpyrrolidin-2-one (PubChem CID 67974930) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-[(1S)-1-hydroxyethyl]-3,4,4-trimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-hydroxyethyl]-3,4,4-trimethylpyrrolidin-2-one
PubChem CID67974930
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-[(1S)-1-hydroxyethyl]-3,4,4-trimethylpyrrolidin-2-one
SMILESCC1C(=O)N([C@H](C)O)CC1(C)C
InChIInChI=1S/C9H17NO2/c1-6-8(12)10(7(2)11)5-9(6,3)4/h6-7,11H,5H2,1-4H3/t6?,7-/m0/s1
InChIKeyIZKYTYYJEPMSCD-MLWJPKLSSA-N
XLogP0.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-hydroxyethyl]-3,4,4-trimethylpyrrolidin-2-one?
The IUPAC name of 1-[(1S)-1-hydroxyethyl]-3,4,4-trimethylpyrrolidin-2-one (CID 67974930) is 1-[(1S)-1-hydroxyethyl]-3,4,4-trimethylpyrrolidin-2-one.
What is the SMILES notation for 1-[(1S)-1-hydroxyethyl]-3,4,4-trimethylpyrrolidin-2-one?
The canonical SMILES for 1-[(1S)-1-hydroxyethyl]-3,4,4-trimethylpyrrolidin-2-one is CC1C(=O)N([C@H](C)O)CC1(C)C.
What is the InChIKey of 1-[(1S)-1-hydroxyethyl]-3,4,4-trimethylpyrrolidin-2-one?
The InChIKey is IZKYTYYJEPMSCD-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6-8(12)10(7(2)11)5-9(6,3)4/h6-7,11H,5H2,1-4H3/t6?,7-/m0/s1.
What are the key properties of 1-[(1S)-1-hydroxyethyl]-3,4,4-trimethylpyrrolidin-2-one?
1-[(1S)-1-hydroxyethyl]-3,4,4-trimethylpyrrolidin-2-one has a molecular weight of 171.24 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-hydroxyethyl]-3,4,4-trimethylpyrrolidin-2-one is sourced from PubChem (CID 67974930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).