(4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one

C11H19NO — CID 90008465

IUPAC(4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one
SMILESC=CC[C@H]1CN(C(C)(C)C)CC1=O
InChIInChI=1S/C11H19NO/c1-5-6-9-7-12(8-10(9)13)11(2,3)4/h5,9H,1,6-8H2,2-4H3/t9-/m0/s1
InChIKeyRHRVXIYHJVALIY-VIFPVBQESA-N
MW181.28 g/mol
LogP1.86
Rot. Bonds2

About (4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one

(4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one (PubChem CID 90008465) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one.

Molecular Properties

Compound Name(4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one
PubChem CID90008465
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one
SMILESC=CC[C@H]1CN(C(C)(C)C)CC1=O
InChIInChI=1S/C11H19NO/c1-5-6-9-7-12(8-10(9)13)11(2,3)4/h5,9H,1,6-8H2,2-4H3/t9-/m0/s1
InChIKeyRHRVXIYHJVALIY-VIFPVBQESA-N
XLogP1.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one?
The IUPAC name of (4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one (CID 90008465) is (4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one.
What is the SMILES notation for (4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one?
The canonical SMILES for (4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one is C=CC[C@H]1CN(C(C)(C)C)CC1=O.
What is the InChIKey of (4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one?
The InChIKey is RHRVXIYHJVALIY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO/c1-5-6-9-7-12(8-10(9)13)11(2,3)4/h5,9H,1,6-8H2,2-4H3/t9-/m0/s1.
What are the key properties of (4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one?
(4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one has a molecular weight of 181.28 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one is sourced from PubChem (CID 90008465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).