2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid

C14H16N2O3 — CID 116953844

IUPAC2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCNC(c1ccc2oc(C)nc2c1)C1CC1C(=O)O
InChIInChI=1S/C14H16N2O3/c1-7-16-11-5-8(3-4-12(11)19-7)13(15-2)9-6-10(9)14(17)18/h3-5,9-10,13,15H,6H2,1-2H3,(H,17,18)
InChIKeyXUVQVXJWDDRHTM-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.12
Rot. Bonds4

About 2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid

2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116953844) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116953844
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCNC(c1ccc2oc(C)nc2c1)C1CC1C(=O)O
InChIInChI=1S/C14H16N2O3/c1-7-16-11-5-8(3-4-12(11)19-7)13(15-2)9-6-10(9)14(17)18/h3-5,9-10,13,15H,6H2,1-2H3,(H,17,18)
InChIKeyXUVQVXJWDDRHTM-UHFFFAOYSA-N
XLogP2.12
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
CID 116957401
methylamino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116954712
2-[3H-benzimidazol-5-yl(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116953841
2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid
CID 116927069
[3-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetan-3-yl]methanol
CID 116959513
2-(methylamino)-2-(2-methyl-1,3-benzoxazol-5-yl)acetaldehyde
CID 116954230
N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine
CID 116909296
amino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116939676
3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 171877909
3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 116942843
3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
CID 116944650
2-[(2-methyl-1,3-benzoxazol-6-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120974727

Frequently Asked Questions

What is the IUPAC name of 2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid (CID 116953844) is 2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid is CNC(c1ccc2oc(C)nc2c1)C1CC1C(=O)O.
What is the InChIKey of 2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is XUVQVXJWDDRHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-7-16-11-5-8(3-4-12(11)19-7)13(15-2)9-6-10(9)14(17)18/h3-5,9-10,13,15H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid?
2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116953844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).