2-acetamido-N-tert-butyl-2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]hex-5-enamide

C21H37N3O3 — CID 66835709

IUPAC2-acetamido-N-tert-butyl-2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]hex-5-enamide
SMILESC=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)C1CCN(C(=O)C(C)(C)C)C1
InChIInChI=1S/C21H37N3O3/c1-9-10-12-21(22-15(2)25,17(26)23-20(6,7)8)16-11-13-24(14-16)18(27)19(3,4)5/h9,16H,1,10-14H2,2-8H3,(H,22,25)(H,23,26)
InChIKeyIFBOQHKHVLJLHO-UHFFFAOYSA-N
MW379.55 g/mol
LogP2.64
Rot. Bonds6

About 2-acetamido-N-tert-butyl-2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]hex-5-enamide

2-acetamido-N-tert-butyl-2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]hex-5-enamide (PubChem CID 66835709) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-acetamido-N-tert-butyl-2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]hex-5-enamide.

Molecular Properties

Compound Name2-acetamido-N-tert-butyl-2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]hex-5-enamide
PubChem CID66835709
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name2-acetamido-N-tert-butyl-2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]hex-5-enamide
SMILESC=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)C1CCN(C(=O)C(C)(C)C)C1
InChIInChI=1S/C21H37N3O3/c1-9-10-12-21(22-15(2)25,17(26)23-20(6,7)8)16-11-13-24(14-16)18(27)19(3,4)5/h9,16H,1,10-14H2,2-8H3,(H,22,25)(H,23,26)
InChIKeyIFBOQHKHVLJLHO-UHFFFAOYSA-N
XLogP2.64
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Oxo-4-propylpyrrolidin-1-yl)pent-4-enamide
CID 9834460
(2R)-N,N-dimethyl-2-prop-2-enylpyrrolidine-2-carboxamide
CID 154720748
3-[2-(2,2-Diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(3-methylbutyl)-2-piperazinone
CID 45185349
(2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide
CID 59661285
2-acetamido-N-tert-butyl-2-[(3R)-pyrrolidin-3-yl]hex-5-enamide
CID 66833286
2-acetamido-N-tert-butyl-2-pyrrolidin-3-ylhex-5-enamide
CID 66833287
2-acetamido-N-tert-butyl-2-[(3R)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]hex-5-enamide
CID 66835708
Tert-butyl 3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate
CID 67513635
rel-(3R,4S)-tert-Butyl 3-acetamido-4-allyl-3-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate
CID 69669632
tert-butyl (3R,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate
CID 69669672
(2S,4R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide
CID 89192469
(2S,4S)-4-(dimethylamino)-N-methyl-N-[(12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-2-yl]pyrrolidine-2-carboxamide
CID 89625752

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-tert-butyl-2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]hex-5-enamide?
The IUPAC name of 2-acetamido-N-tert-butyl-2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]hex-5-enamide (CID 66835709) is 2-acetamido-N-tert-butyl-2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]hex-5-enamide.
What is the SMILES notation for 2-acetamido-N-tert-butyl-2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]hex-5-enamide?
The canonical SMILES for 2-acetamido-N-tert-butyl-2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]hex-5-enamide is C=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)C1CCN(C(=O)C(C)(C)C)C1.
What is the InChIKey of 2-acetamido-N-tert-butyl-2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]hex-5-enamide?
The InChIKey is IFBOQHKHVLJLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3/c1-9-10-12-21(22-15(2)25,17(26)23-20(6,7)8)16-11-13-24(14-16)18(27)19(3,4)5/h9,16H,1,10-14H2,2-8H3,(H,22,25)(H,23,26).
What are the key properties of 2-acetamido-N-tert-butyl-2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]hex-5-enamide?
2-acetamido-N-tert-butyl-2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]hex-5-enamide has a molecular weight of 379.55 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-tert-butyl-2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]hex-5-enamide is sourced from PubChem (CID 66835709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).