methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate

C15H21NO4 — CID 70475171

IUPACmethyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CC2COC(C)(C)O2)cc1N
InChIInChI=1S/C15H21NO4/c1-15(2)19-9-12(20-15)6-10-4-5-11(13(16)7-10)8-14(17)18-3/h4-5,7,12H,6,8-9,16H2,1-3H3
InChIKeyBFFVDOCOSSDHIL-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.68
Rot. Bonds4

About methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate

methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate (PubChem CID 70475171) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate
PubChem CID70475171
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CC2COC(C)(C)O2)cc1N
InChIInChI=1S/C15H21NO4/c1-15(2)19-9-12(20-15)6-10-4-5-11(13(16)7-10)8-14(17)18-3/h4-5,7,12H,6,8-9,16H2,1-3H3
InChIKeyBFFVDOCOSSDHIL-UHFFFAOYSA-N
XLogP1.68
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate (CID 70475171) is methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate is COC(=O)Cc1ccc(CC2COC(C)(C)O2)cc1N.
What is the InChIKey of methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate?
The InChIKey is BFFVDOCOSSDHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2)19-9-12(20-15)6-10-4-5-11(13(16)7-10)8-14(17)18-3/h4-5,7,12H,6,8-9,16H2,1-3H3.
What are the key properties of methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate?
methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate has a molecular weight of 279.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate is sourced from PubChem (CID 70475171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).