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

C13H14N2O4 — CID 117042610

IUPAC2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]cyclopropane-1-carboxylic acid
SMILESCN(c1ccc2c(c1)oc(=O)n2C)C1CC1C(=O)O
InChIInChI=1S/C13H14N2O4/c1-14(10-6-8(10)12(16)17)7-3-4-9-11(5-7)19-13(18)15(9)2/h3-5,8,10H,6H2,1-2H3,(H,16,17)
InChIKeyGHUQLMCKEUQUBG-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.04
Rot. Bonds3

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

2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]cyclopropane-1-carboxylic acid (PubChem CID 117042610) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]cyclopropane-1-carboxylic acid
PubChem CID117042610
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]cyclopropane-1-carboxylic acid
SMILESCN(c1ccc2c(c1)oc(=O)n2C)C1CC1C(=O)O
InChIInChI=1S/C13H14N2O4/c1-14(10-6-8(10)12(16)17)7-3-4-9-11(5-7)19-13(18)15(9)2/h3-5,8,10H,6H2,1-2H3,(H,16,17)
InChIKeyGHUQLMCKEUQUBG-UHFFFAOYSA-N
XLogP1.04
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamic acid
CID 115170784
methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid
CID 115169878
2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid
CID 116938650
6-[methoxymethyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115258422
3-hydroxy-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide
CID 115138921
4-amino-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanamide
CID 115155233
2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid
CID 117042576
N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766511
6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115199203
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766519
5-(dimethylamino)-3-methyl-1,3-benzoxazol-2-one
CID 117043635
6-(cyclohexanecarbonyl)-3-methyl-1,3-benzoxazol-2-one
CID 11184510

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]cyclopropane-1-carboxylic acid (CID 117042610) is 2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]cyclopropane-1-carboxylic acid is CN(c1ccc2c(c1)oc(=O)n2C)C1CC1C(=O)O.
What is the InChIKey of 2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]cyclopropane-1-carboxylic acid?
The InChIKey is GHUQLMCKEUQUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-14(10-6-8(10)12(16)17)7-3-4-9-11(5-7)19-13(18)15(9)2/h3-5,8,10H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]cyclopropane-1-carboxylic acid?
2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]cyclopropane-1-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117042610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).