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

C14H16N2O3 — CID 115242854

IUPAC1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1nc2ccc(N(C)CC3(C(=O)O)CC3)cc2o1
InChIInChI=1S/C14H16N2O3/c1-9-15-11-4-3-10(7-12(11)19-9)16(2)8-14(5-6-14)13(17)18/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyXMCAZRAFWRNSPU-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.44
Rot. Bonds4

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

1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115242854) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115242854
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1nc2ccc(N(C)CC3(C(=O)O)CC3)cc2o1
InChIInChI=1S/C14H16N2O3/c1-9-15-11-4-3-10(7-12(11)19-9)16(2)8-14(5-6-14)13(17)18/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyXMCAZRAFWRNSPU-UHFFFAOYSA-N
XLogP2.44
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid
CID 115136508
[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol
CID 115227813
5-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]pentan-2-one
CID 115236387
2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile
CID 115130898
methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate
CID 115232332
4-hydroxy-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)butanamide
CID 115162920
N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)benzamide
CID 175868815
1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid
CID 55055217
2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
CID 166505833
1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242952
[1-(aminomethyl)cyclobutyl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 116921658
2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine
CID 167680433

Frequently Asked Questions

What is the IUPAC name of 1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid (CID 115242854) is 1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid is Cc1nc2ccc(N(C)CC3(C(=O)O)CC3)cc2o1.
What is the InChIKey of 1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is XMCAZRAFWRNSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-15-11-4-3-10(7-12(11)19-9)16(2)8-14(5-6-14)13(17)18/h3-4,7H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid?
1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115242854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).