2H-chromen-6-yl 2-amino-2-methylpropanoate

C13H15NO3 — CID 143187477

IUPAC2H-chromen-6-yl 2-amino-2-methylpropanoate
SMILESCC(C)(N)C(=O)Oc1ccc2c(c1)C=CCO2
InChIInChI=1S/C13H15NO3/c1-13(2,14)12(15)17-10-5-6-11-9(8-10)4-3-7-16-11/h3-6,8H,7,14H2,1-2H3
InChIKeyBLHYXVGCXDVIRS-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.73
Rot. Bonds2

About 2H-chromen-6-yl 2-amino-2-methylpropanoate

2H-chromen-6-yl 2-amino-2-methylpropanoate (PubChem CID 143187477) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2H-chromen-6-yl 2-amino-2-methylpropanoate.

Molecular Properties

Compound Name2H-chromen-6-yl 2-amino-2-methylpropanoate
PubChem CID143187477
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2H-chromen-6-yl 2-amino-2-methylpropanoate
SMILESCC(C)(N)C(=O)Oc1ccc2c(c1)C=CCO2
InChIInChI=1S/C13H15NO3/c1-13(2,14)12(15)17-10-5-6-11-9(8-10)4-3-7-16-11/h3-6,8H,7,14H2,1-2H3
InChIKeyBLHYXVGCXDVIRS-UHFFFAOYSA-N
XLogP1.73
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-chromen-6-yl 2-amino-2-methylpropanoate?
The IUPAC name of 2H-chromen-6-yl 2-amino-2-methylpropanoate (CID 143187477) is 2H-chromen-6-yl 2-amino-2-methylpropanoate.
What is the SMILES notation for 2H-chromen-6-yl 2-amino-2-methylpropanoate?
The canonical SMILES for 2H-chromen-6-yl 2-amino-2-methylpropanoate is CC(C)(N)C(=O)Oc1ccc2c(c1)C=CCO2.
What is the InChIKey of 2H-chromen-6-yl 2-amino-2-methylpropanoate?
The InChIKey is BLHYXVGCXDVIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2,14)12(15)17-10-5-6-11-9(8-10)4-3-7-16-11/h3-6,8H,7,14H2,1-2H3.
What are the key properties of 2H-chromen-6-yl 2-amino-2-methylpropanoate?
2H-chromen-6-yl 2-amino-2-methylpropanoate has a molecular weight of 233.27 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromen-6-yl 2-amino-2-methylpropanoate is sourced from PubChem (CID 143187477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).