2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid

C13H14N2O4 — CID 116938650

IUPAC2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCn1c(=O)oc2cc(C(N)C3CC3C(=O)O)ccc21
InChIInChI=1S/C13H14N2O4/c1-15-9-3-2-6(4-10(9)19-13(15)18)11(14)7-5-8(7)12(16)17/h2-4,7-8,11H,5,14H2,1H3,(H,16,17)
InChIKeyPYUFQOPMSUDKEI-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.85
Rot. Bonds3

About 2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid

2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116938650) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116938650
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCn1c(=O)oc2cc(C(N)C3CC3C(=O)O)ccc21
InChIInChI=1S/C13H14N2O4/c1-15-9-3-2-6(4-10(9)19-13(15)18)11(14)7-5-8(7)12(16)17/h2-4,7-8,11H,5,14H2,1H3,(H,16,17)
InChIKeyPYUFQOPMSUDKEI-UHFFFAOYSA-N
XLogP0.85
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclopropane-1-carboxylic acid
CID 116938647
2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]cyclopropane-1-carboxylic acid
CID 117042610
6-[amino(morpholin-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116941185
1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid
CID 116836340
6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932681
6-[amino-(5-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 114820197
6-[hydroxy(piperidin-4-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299129
2-[amino-(6-methylnaphthalen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 116938681
6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 107002512
2-[2-amino-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethoxy]acetamide
CID 55054065
2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
CID 116920547
6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116936028

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid (CID 116938650) is 2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid is Cn1c(=O)oc2cc(C(N)C3CC3C(=O)O)ccc21.
What is the InChIKey of 2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is PYUFQOPMSUDKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-15-9-3-2-6(4-10(9)19-13(15)18)11(14)7-5-8(7)12(16)17/h2-4,7-8,11H,5,14H2,1H3,(H,16,17).
What are the key properties of 2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid?
2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116938650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).