N-formyl-N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbut-2-enamide

C16H24N2O4 — CID 146358305

IUPACN-formyl-N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)N(C=O)[C@H](C(=O)N1CCCC1C=O)C(C)C
InChIInChI=1S/C16H24N2O4/c1-11(2)8-14(21)18(10-20)15(12(3)4)16(22)17-7-5-6-13(17)9-19/h8-10,12-13,15H,5-7H2,1-4H3/t13?,15-/m0/s1
InChIKeyAFWQLFWDTLQMTJ-WUJWULDRSA-N
MW308.38 g/mol
LogP1.15
Rot. Bonds6

About N-formyl-N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbut-2-enamide

N-formyl-N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbut-2-enamide (PubChem CID 146358305) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is N-formyl-N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-formyl-N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbut-2-enamide
PubChem CID146358305
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC NameN-formyl-N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)N(C=O)[C@H](C(=O)N1CCCC1C=O)C(C)C
InChIInChI=1S/C16H24N2O4/c1-11(2)8-14(21)18(10-20)15(12(3)4)16(22)17-7-5-6-13(17)9-19/h8-10,12-13,15H,5-7H2,1-4H3/t13?,15-/m0/s1
InChIKeyAFWQLFWDTLQMTJ-WUJWULDRSA-N
XLogP1.15
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-formyl-N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbut-2-enamide?
The IUPAC name of N-formyl-N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbut-2-enamide (CID 146358305) is N-formyl-N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbut-2-enamide.
What is the SMILES notation for N-formyl-N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbut-2-enamide?
The canonical SMILES for N-formyl-N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbut-2-enamide is CC(C)=CC(=O)N(C=O)[C@H](C(=O)N1CCCC1C=O)C(C)C.
What is the InChIKey of N-formyl-N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbut-2-enamide?
The InChIKey is AFWQLFWDTLQMTJ-WUJWULDRSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11(2)8-14(21)18(10-20)15(12(3)4)16(22)17-7-5-6-13(17)9-19/h8-10,12-13,15H,5-7H2,1-4H3/t13?,15-/m0/s1.
What are the key properties of N-formyl-N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbut-2-enamide?
N-formyl-N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbut-2-enamide has a molecular weight of 308.38 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbut-2-enamide is sourced from PubChem (CID 146358305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).