N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-3-enamide

C13H22N2O2 — CID 45182538

IUPACN-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-3-enamide
SMILESC=CCC(=O)NC1CC(=O)N(CC(C)(C)C)C1
InChIInChI=1S/C13H22N2O2/c1-5-6-11(16)14-10-7-12(17)15(8-10)9-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,16)
InChIKeyCIBSOCPDQCWHMM-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.33
Rot. Bonds4

About N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-3-enamide

N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-3-enamide (PubChem CID 45182538) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-3-enamide.

Molecular Properties

Compound NameN-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-3-enamide
PubChem CID45182538
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC NameN-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-3-enamide
SMILESC=CCC(=O)NC1CC(=O)N(CC(C)(C)C)C1
InChIInChI=1S/C13H22N2O2/c1-5-6-11(16)14-10-7-12(17)15(8-10)9-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,16)
InChIKeyCIBSOCPDQCWHMM-UHFFFAOYSA-N
XLogP1.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]pent-4-en-1-one
CID 81469778
N-(5-oxopyrrolidin-3-yl)pivalamide
CID 71789088
N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)pent-4-enamide
CID 71789181
N-(1-prop-2-enylpyrrolidin-3-yl)propanamide
CID 21128374
N-(1-Ethyl-5-oxopyrrolidin-3-yl)acrylamide
CID 118519319
4-(2,2-Dimethylpropylamino)-1-methylpyrrolidin-2-one
CID 130158572
N-[(3S)-2-oxo-1-(2-oxopropyl)pyrrolidin-3-yl]pent-4-enamide
CID 132273512
N-(1-prop-2-enylpyrrolidin-3-yl)butanamide
CID 140089968
3-methyl-N-(1-prop-2-enylpyrrolidin-3-yl)butanamide
CID 140090207
2-methyl-N-(1-prop-2-enylpyrrolidin-3-yl)propanamide
CID 140090247
1-[(2S)-2-aminobut-3-enyl]pyrrolidin-2-one
CID 143353489
N-[(3S,5S)-1-(3,3-dimethylbutanoyl)-5-ethenylpyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 144092337

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-3-enamide?
The IUPAC name of N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-3-enamide (CID 45182538) is N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-3-enamide.
What is the SMILES notation for N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-3-enamide?
The canonical SMILES for N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-3-enamide is C=CCC(=O)NC1CC(=O)N(CC(C)(C)C)C1.
What is the InChIKey of N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-3-enamide?
The InChIKey is CIBSOCPDQCWHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-6-11(16)14-10-7-12(17)15(8-10)9-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,16).
What are the key properties of N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-3-enamide?
N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-3-enamide has a molecular weight of 238.33 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]but-3-enamide is sourced from PubChem (CID 45182538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).