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

C13H22INO — CID 102446755

IUPAC(3R,4R)-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+/m0/s1
InChIKeyZPBZLURKMZPKFO-WDEREUQCSA-N
MW335.23 g/mol
LogP3.12
Rot. Bonds4

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

(3R,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one (PubChem CID 102446755) has the molecular formula C13H22INO and a molecular weight of 335.23 g/mol. Its IUPAC name is (3R,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one
PubChem CID102446755
Molecular FormulaC13H22INO
Molecular Weight335.23 g/mol
Exact Mass335.07
IUPAC Name(3R,4R)-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+/m0/s1
InChIKeyZPBZLURKMZPKFO-WDEREUQCSA-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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Related Compounds

(3R,4R)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one
CID 15258082
4,4-dimethyl-2-propan-2-yl-N,N-bis(prop-2-enyl)pentanamide
CID 88886586
3,5,5-trimethyl-N,N-bis(prop-2-enyl)hexanamide
CID 89285810
1-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]pent-4-enoyl]pyrrolidin-2-one
CID 11161068
1-[(2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoyl]pyrrolidin-2-one
CID 11345741
3-(But-3-en-1-yl)-1-methyl-3-(prop-2-en-1-yl)pyrrolidin-2-one
CID 71421679
CID 102446743
CID 102446743
CID 102446744
CID 102446744
CID 102446745
CID 102446745
CID 102446746
CID 102446746
(3S,4S)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one
CID 102446747
(3S,4S)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one
CID 102446756

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (3R,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one (CID 102446755) is (3R,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (3R,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (3R,4R)-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 (3R,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is ZPBZLURKMZPKFO-WDEREUQCSA-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+/m0/s1.
What are the key properties of (3R,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one?
(3R,4R)-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 (3R,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 102446755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).