(3S)-5,5-dimethyl-4-propan-2-yl-3-prop-2-enoylpyrrolidin-2-one

C12H19NO2 — CID 175603424

IUPAC(3S)-5,5-dimethyl-4-propan-2-yl-3-prop-2-enoylpyrrolidin-2-one
SMILESC=CC(=O)[C@H]1C(=O)NC(C)(C)C1C(C)C
InChIInChI=1S/C12H19NO2/c1-6-8(14)9-10(7(2)3)12(4,5)13-11(9)15/h6-7,9-10H,1H2,2-5H3,(H,13,15)/t9-,10?/m1/s1
InChIKeyGLVWONBMJTZKAF-YHMJZVADSA-N
MW209.29 g/mol
LogP1.54
Rot. Bonds3

About (3S)-5,5-dimethyl-4-propan-2-yl-3-prop-2-enoylpyrrolidin-2-one

(3S)-5,5-dimethyl-4-propan-2-yl-3-prop-2-enoylpyrrolidin-2-one (PubChem CID 175603424) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (3S)-5,5-dimethyl-4-propan-2-yl-3-prop-2-enoylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-5,5-dimethyl-4-propan-2-yl-3-prop-2-enoylpyrrolidin-2-one
PubChem CID175603424
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(3S)-5,5-dimethyl-4-propan-2-yl-3-prop-2-enoylpyrrolidin-2-one
SMILESC=CC(=O)[C@H]1C(=O)NC(C)(C)C1C(C)C
InChIInChI=1S/C12H19NO2/c1-6-8(14)9-10(7(2)3)12(4,5)13-11(9)15/h6-7,9-10H,1H2,2-5H3,(H,13,15)/t9-,10?/m1/s1
InChIKeyGLVWONBMJTZKAF-YHMJZVADSA-N
XLogP1.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-5,5-dimethyl-4-propan-2-yl-3-prop-2-enoylpyrrolidin-2-one?
The IUPAC name of (3S)-5,5-dimethyl-4-propan-2-yl-3-prop-2-enoylpyrrolidin-2-one (CID 175603424) is (3S)-5,5-dimethyl-4-propan-2-yl-3-prop-2-enoylpyrrolidin-2-one.
What is the SMILES notation for (3S)-5,5-dimethyl-4-propan-2-yl-3-prop-2-enoylpyrrolidin-2-one?
The canonical SMILES for (3S)-5,5-dimethyl-4-propan-2-yl-3-prop-2-enoylpyrrolidin-2-one is C=CC(=O)[C@H]1C(=O)NC(C)(C)C1C(C)C.
What is the InChIKey of (3S)-5,5-dimethyl-4-propan-2-yl-3-prop-2-enoylpyrrolidin-2-one?
The InChIKey is GLVWONBMJTZKAF-YHMJZVADSA-N. The full InChI is InChI=1S/C12H19NO2/c1-6-8(14)9-10(7(2)3)12(4,5)13-11(9)15/h6-7,9-10H,1H2,2-5H3,(H,13,15)/t9-,10?/m1/s1.
What are the key properties of (3S)-5,5-dimethyl-4-propan-2-yl-3-prop-2-enoylpyrrolidin-2-one?
(3S)-5,5-dimethyl-4-propan-2-yl-3-prop-2-enoylpyrrolidin-2-one has a molecular weight of 209.29 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,5-dimethyl-4-propan-2-yl-3-prop-2-enoylpyrrolidin-2-one is sourced from PubChem (CID 175603424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).