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

C16H27NO — CID 102446759

IUPAC(3R,4R)-4-but-3-enyl-3-(2,2-dimethylpropyl)-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCC[C@H]1CN(CC=C)C(=O)[C@@H]1CC(C)(C)C
InChIInChI=1S/C16H27NO/c1-6-8-9-13-12-17(10-7-2)15(18)14(13)11-16(3,4)5/h6-7,13-14H,1-2,8-12H2,3-5H3/t13-,14+/m0/s1
InChIKeyTZQYKSRZVMUDIN-UONOGXRCSA-N
MW249.40 g/mol
LogP3.65
Rot. Bonds6

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

(3R,4R)-4-but-3-enyl-3-(2,2-dimethylpropyl)-1-prop-2-enylpyrrolidin-2-one (PubChem CID 102446759) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (3R,4R)-4-but-3-enyl-3-(2,2-dimethylpropyl)-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-but-3-enyl-3-(2,2-dimethylpropyl)-1-prop-2-enylpyrrolidin-2-one
PubChem CID102446759
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(3R,4R)-4-but-3-enyl-3-(2,2-dimethylpropyl)-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCC[C@H]1CN(CC=C)C(=O)[C@@H]1CC(C)(C)C
InChIInChI=1S/C16H27NO/c1-6-8-9-13-12-17(10-7-2)15(18)14(13)11-16(3,4)5/h6-7,13-14H,1-2,8-12H2,3-5H3/t13-,14+/m0/s1
InChIKeyTZQYKSRZVMUDIN-UONOGXRCSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(20-methyl-5,9-hexacosadienoyl) pyrrolidine
CID 129725684
N-(20-methyl-5,9-docosadienoyl)pyrrolidine
CID 129725804
N-(12-methyl-5-octadecenoyl)pyrrolidine
CID 129725809
N-[(5z,9z)-22-methyl-5,9-tetracosadienoyl]pyrrolidine
CID 129725845
9-Methyl-11-hexadecenoic acid pyrrolidide
CID 129726335
N-(19-methyl-5-hexacosenoyl)pyrrolidine
CID 129726417
N-(19-methyl-5-pentacosenoyl)pyrrolidine
CID 129726438
Pyrrolidine, 1-(1-oxo-14-methyl-8-hexadecenyl)-
CID 5370365
(3R,4R)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one
CID 15258082
N,N,2-triethyldec-9-enamide
CID 17825007
3-Cyclododecyl-1-dec-9-enylpyrrolidine-2,5-dione
CID 20565251
(4S)-4-(2-methylpent-4-enyl)-1-propan-2-ylpyrrolidin-2-one
CID 59109331

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-but-3-enyl-3-(2,2-dimethylpropyl)-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (3R,4R)-4-but-3-enyl-3-(2,2-dimethylpropyl)-1-prop-2-enylpyrrolidin-2-one (CID 102446759) is (3R,4R)-4-but-3-enyl-3-(2,2-dimethylpropyl)-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (3R,4R)-4-but-3-enyl-3-(2,2-dimethylpropyl)-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (3R,4R)-4-but-3-enyl-3-(2,2-dimethylpropyl)-1-prop-2-enylpyrrolidin-2-one is C=CCC[C@H]1CN(CC=C)C(=O)[C@@H]1CC(C)(C)C.
What is the InChIKey of (3R,4R)-4-but-3-enyl-3-(2,2-dimethylpropyl)-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is TZQYKSRZVMUDIN-UONOGXRCSA-N. The full InChI is InChI=1S/C16H27NO/c1-6-8-9-13-12-17(10-7-2)15(18)14(13)11-16(3,4)5/h6-7,13-14H,1-2,8-12H2,3-5H3/t13-,14+/m0/s1.
What are the key properties of (3R,4R)-4-but-3-enyl-3-(2,2-dimethylpropyl)-1-prop-2-enylpyrrolidin-2-one?
(3R,4R)-4-but-3-enyl-3-(2,2-dimethylpropyl)-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 249.40 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-but-3-enyl-3-(2,2-dimethylpropyl)-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 102446759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).