2-methyl-2-[(3-phenylcyclobuten-1-yl)amino]oxypropanoic acid

C14H17NO3 — CID 151325518

IUPAC2-methyl-2-[(3-phenylcyclobuten-1-yl)amino]oxypropanoic acid
SMILESCC(C)(ONC1=CC(c2ccccc2)C1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-14(2,13(16)17)18-15-12-8-11(9-12)10-6-4-3-5-7-10/h3-8,11,15H,9H2,1-2H3,(H,16,17)
InChIKeyOHIRSJXKZOYUFW-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.44
Rot. Bonds5

About 2-methyl-2-[(3-phenylcyclobuten-1-yl)amino]oxypropanoic acid

2-methyl-2-[(3-phenylcyclobuten-1-yl)amino]oxypropanoic acid (PubChem CID 151325518) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-methyl-2-[(3-phenylcyclobuten-1-yl)amino]oxypropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(3-phenylcyclobuten-1-yl)amino]oxypropanoic acid
PubChem CID151325518
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-methyl-2-[(3-phenylcyclobuten-1-yl)amino]oxypropanoic acid
SMILESCC(C)(ONC1=CC(c2ccccc2)C1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-14(2,13(16)17)18-15-12-8-11(9-12)10-6-4-3-5-7-10/h3-8,11,15H,9H2,1-2H3,(H,16,17)
InChIKeyOHIRSJXKZOYUFW-UHFFFAOYSA-N
XLogP2.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-phenylcyclobuten-1-yl)amino]oxypropanoic acid?
The IUPAC name of 2-methyl-2-[(3-phenylcyclobuten-1-yl)amino]oxypropanoic acid (CID 151325518) is 2-methyl-2-[(3-phenylcyclobuten-1-yl)amino]oxypropanoic acid.
What is the SMILES notation for 2-methyl-2-[(3-phenylcyclobuten-1-yl)amino]oxypropanoic acid?
The canonical SMILES for 2-methyl-2-[(3-phenylcyclobuten-1-yl)amino]oxypropanoic acid is CC(C)(ONC1=CC(c2ccccc2)C1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(3-phenylcyclobuten-1-yl)amino]oxypropanoic acid?
The InChIKey is OHIRSJXKZOYUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,13(16)17)18-15-12-8-11(9-12)10-6-4-3-5-7-10/h3-8,11,15H,9H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-2-[(3-phenylcyclobuten-1-yl)amino]oxypropanoic acid?
2-methyl-2-[(3-phenylcyclobuten-1-yl)amino]oxypropanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-phenylcyclobuten-1-yl)amino]oxypropanoic acid is sourced from PubChem (CID 151325518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).