(3S,4S)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one

C13H22INO — CID 102446756

IUPAC(3S,4S)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@@H](CI)[C@H](CC(C)(C)C)C1=O
InChIInChI=1S/C13H22INO/c1-5-6-15-9-10(8-14)11(12(15)16)7-13(2,3)4/h5,10-11H,1,6-9H2,2-4H3/t10-,11+/m1/s1
InChIKeyZPBZLURKMZPKFO-MNOVXSKESA-N
MW335.23 g/mol
LogP3.12
Rot. Bonds4

About (3S,4S)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one

(3S,4S)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one (PubChem CID 102446756) has the molecular formula C13H22INO and a molecular weight of 335.23 g/mol. Its IUPAC name is (3S,4S)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one
PubChem CID102446756
Molecular FormulaC13H22INO
Molecular Weight335.23 g/mol
Exact Mass335.07
IUPAC Name(3S,4S)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@@H](CI)[C@H](CC(C)(C)C)C1=O
InChIInChI=1S/C13H22INO/c1-5-6-15-9-10(8-14)11(12(15)16)7-13(2,3)4/h5,10-11H,1,6-9H2,2-4H3/t10-,11+/m1/s1
InChIKeyZPBZLURKMZPKFO-MNOVXSKESA-N
XLogP3.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (3S,4S)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one (CID 102446756) is (3S,4S)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (3S,4S)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one is C=CCN1C[C@@H](CI)[C@H](CC(C)(C)C)C1=O.
What is the InChIKey of (3S,4S)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is ZPBZLURKMZPKFO-MNOVXSKESA-N. The full InChI is InChI=1S/C13H22INO/c1-5-6-15-9-10(8-14)11(12(15)16)7-13(2,3)4/h5,10-11H,1,6-9H2,2-4H3/t10-,11+/m1/s1.
What are the key properties of (3S,4S)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one?
(3S,4S)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 335.23 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 102446756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).