2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]phenyl]-2-ethyl-3-oxobutanoic acid

C18H25NO5 — CID 70474896

IUPAC2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]phenyl]-2-ethyl-3-oxobutanoic acid
SMILESCCC(C(C)=O)(C(=O)O)c1ccc(NCC2COC(C)(C)O2)cc1
InChIInChI=1S/C18H25NO5/c1-5-18(12(2)20,16(21)22)13-6-8-14(9-7-13)19-10-15-11-23-17(3,4)24-15/h6-9,15,19H,5,10-11H2,1-4H3,(H,21,22)
InChIKeyNVSAJJFIRXLTLN-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.57
Rot. Bonds7

About 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]phenyl]-2-ethyl-3-oxobutanoic acid

2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]phenyl]-2-ethyl-3-oxobutanoic acid (PubChem CID 70474896) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]phenyl]-2-ethyl-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]phenyl]-2-ethyl-3-oxobutanoic acid
PubChem CID70474896
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]phenyl]-2-ethyl-3-oxobutanoic acid
SMILESCCC(C(C)=O)(C(=O)O)c1ccc(NCC2COC(C)(C)O2)cc1
InChIInChI=1S/C18H25NO5/c1-5-18(12(2)20,16(21)22)13-6-8-14(9-7-13)19-10-15-11-23-17(3,4)24-15/h6-9,15,19H,5,10-11H2,1-4H3,(H,21,22)
InChIKeyNVSAJJFIRXLTLN-UHFFFAOYSA-N
XLogP2.57
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]phenyl]-2-ethyl-3-oxobutanoic acid?
The IUPAC name of 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]phenyl]-2-ethyl-3-oxobutanoic acid (CID 70474896) is 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]phenyl]-2-ethyl-3-oxobutanoic acid.
What is the SMILES notation for 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]phenyl]-2-ethyl-3-oxobutanoic acid?
The canonical SMILES for 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]phenyl]-2-ethyl-3-oxobutanoic acid is CCC(C(C)=O)(C(=O)O)c1ccc(NCC2COC(C)(C)O2)cc1.
What is the InChIKey of 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]phenyl]-2-ethyl-3-oxobutanoic acid?
The InChIKey is NVSAJJFIRXLTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-5-18(12(2)20,16(21)22)13-6-8-14(9-7-13)19-10-15-11-23-17(3,4)24-15/h6-9,15,19H,5,10-11H2,1-4H3,(H,21,22).
What are the key properties of 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]phenyl]-2-ethyl-3-oxobutanoic acid?
2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]phenyl]-2-ethyl-3-oxobutanoic acid has a molecular weight of 335.40 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]phenyl]-2-ethyl-3-oxobutanoic acid is sourced from PubChem (CID 70474896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).