N-[4-(1,3-dioxolan-2-yl)phenyl]-3-oxobutanamide

C13H15NO4 — CID 106912038

IUPACN-[4-(1,3-dioxolan-2-yl)phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(C2OCCO2)cc1
InChIInChI=1S/C13H15NO4/c1-9(15)8-12(16)14-11-4-2-10(3-5-11)13-17-6-7-18-13/h2-5,13H,6-8H2,1H3,(H,14,16)
InChIKeyUCCZGGZJYCETOO-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.65
Rot. Bonds4

About N-[4-(1,3-dioxolan-2-yl)phenyl]-3-oxobutanamide

N-[4-(1,3-dioxolan-2-yl)phenyl]-3-oxobutanamide (PubChem CID 106912038) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is N-[4-(1,3-dioxolan-2-yl)phenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[4-(1,3-dioxolan-2-yl)phenyl]-3-oxobutanamide
PubChem CID106912038
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC NameN-[4-(1,3-dioxolan-2-yl)phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(C2OCCO2)cc1
InChIInChI=1S/C13H15NO4/c1-9(15)8-12(16)14-11-4-2-10(3-5-11)13-17-6-7-18-13/h2-5,13H,6-8H2,1H3,(H,14,16)
InChIKeyUCCZGGZJYCETOO-UHFFFAOYSA-N
XLogP1.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-dioxolan-2-yl)phenyl]-2-phenylacetamide
CID 110732815
4-chloro-N-[4-(1,3-dioxolan-2-yl)phenyl]butanamide
CID 106909816
N-[4-(1,3-dioxolan-2-yl)phenyl]-2,2-dimethylpropanamide
CID 110732799
3-(aminomethyl)-N-[4-(1,3-dioxolan-2-yl)phenyl]pentanamide
CID 106911721
2-(2-aminoethoxy)-N-[4-(1,3-dioxolan-2-yl)phenyl]acetamide
CID 106911779
3-amino-3-cyclopropyl-N-[4-(1,3-dioxolan-2-yl)phenyl]propanamide
CID 106911810
N-[4-(1,3-dioxolan-2-yl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 106911857
N-[4-(1,3-dioxolan-2-yl)phenyl]-2-morpholin-3-ylacetamide
CID 106911781
1-acetyl-N-[4-(1,3-dioxolan-2-yl)phenyl]piperidine-4-carboxamide
CID 110745350
2-(aminomethyl)-N-[4-(1,3-dioxolan-2-yl)phenyl]butanamide
CID 106911773
2-amino-N-[4-(1,3-dioxolan-2-yl)phenyl]-2-methylpentanamide
CID 106911813
3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide
CID 4165564

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-dioxolan-2-yl)phenyl]-3-oxobutanamide?
The IUPAC name of N-[4-(1,3-dioxolan-2-yl)phenyl]-3-oxobutanamide (CID 106912038) is N-[4-(1,3-dioxolan-2-yl)phenyl]-3-oxobutanamide.
What is the SMILES notation for N-[4-(1,3-dioxolan-2-yl)phenyl]-3-oxobutanamide?
The canonical SMILES for N-[4-(1,3-dioxolan-2-yl)phenyl]-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc(C2OCCO2)cc1.
What is the InChIKey of N-[4-(1,3-dioxolan-2-yl)phenyl]-3-oxobutanamide?
The InChIKey is UCCZGGZJYCETOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(15)8-12(16)14-11-4-2-10(3-5-11)13-17-6-7-18-13/h2-5,13H,6-8H2,1H3,(H,14,16).
What are the key properties of N-[4-(1,3-dioxolan-2-yl)phenyl]-3-oxobutanamide?
N-[4-(1,3-dioxolan-2-yl)phenyl]-3-oxobutanamide has a molecular weight of 249.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-dioxolan-2-yl)phenyl]-3-oxobutanamide is sourced from PubChem (CID 106912038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).