2-[(3S)-3-hydroxy-4,4-dimethyl-2-oxopyrrolidin-1-yl]acetic acid

C8H13NO4 — CID 11084583

IUPAC2-[(3S)-3-hydroxy-4,4-dimethyl-2-oxopyrrolidin-1-yl]acetic acid
SMILESCC1(C)CN(CC(=O)O)C(=O)[C@H]1O
InChIInChI=1S/C8H13NO4/c1-8(2)4-9(3-5(10)11)7(13)6(8)12/h6,12H,3-4H2,1-2H3,(H,10,11)/t6-/m1/s1
InChIKeyQAQKPVCBFNCDSF-ZCFIWIBFSA-N
MW187.19 g/mol
LogP-0.70
Rot. Bonds2

About 2-[(3S)-3-hydroxy-4,4-dimethyl-2-oxopyrrolidin-1-yl]acetic acid

2-[(3S)-3-hydroxy-4,4-dimethyl-2-oxopyrrolidin-1-yl]acetic acid (PubChem CID 11084583) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxy-4,4-dimethyl-2-oxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-hydroxy-4,4-dimethyl-2-oxopyrrolidin-1-yl]acetic acid
PubChem CID11084583
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-[(3S)-3-hydroxy-4,4-dimethyl-2-oxopyrrolidin-1-yl]acetic acid
SMILESCC1(C)CN(CC(=O)O)C(=O)[C@H]1O
InChIInChI=1S/C8H13NO4/c1-8(2)4-9(3-5(10)11)7(13)6(8)12/h6,12H,3-4H2,1-2H3,(H,10,11)/t6-/m1/s1
InChIKeyQAQKPVCBFNCDSF-ZCFIWIBFSA-N
XLogP-0.70
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxy-4,4-dimethyl-2-oxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-hydroxy-4,4-dimethyl-2-oxopyrrolidin-1-yl]acetic acid (CID 11084583) is 2-[(3S)-3-hydroxy-4,4-dimethyl-2-oxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-hydroxy-4,4-dimethyl-2-oxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-hydroxy-4,4-dimethyl-2-oxopyrrolidin-1-yl]acetic acid is CC1(C)CN(CC(=O)O)C(=O)[C@H]1O.
What is the InChIKey of 2-[(3S)-3-hydroxy-4,4-dimethyl-2-oxopyrrolidin-1-yl]acetic acid?
The InChIKey is QAQKPVCBFNCDSF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13NO4/c1-8(2)4-9(3-5(10)11)7(13)6(8)12/h6,12H,3-4H2,1-2H3,(H,10,11)/t6-/m1/s1.
What are the key properties of 2-[(3S)-3-hydroxy-4,4-dimethyl-2-oxopyrrolidin-1-yl]acetic acid?
2-[(3S)-3-hydroxy-4,4-dimethyl-2-oxopyrrolidin-1-yl]acetic acid has a molecular weight of 187.19 g/mol, XLogP of -0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxy-4,4-dimethyl-2-oxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 11084583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).