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

C14H16N2O3 — CID 115242952

IUPAC1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1nc2cc(CNCC3(C(=O)O)CC3)ccc2o1
InChIInChI=1S/C14H16N2O3/c1-9-16-11-6-10(2-3-12(11)19-9)7-15-8-14(4-5-14)13(17)18/h2-3,6,15H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyJNNCYTYKURELRK-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.09
Rot. Bonds5

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

1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115242952) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115242952
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1nc2cc(CNCC3(C(=O)O)CC3)ccc2o1
InChIInChI=1S/C14H16N2O3/c1-9-16-11-6-10(2-3-12(11)19-9)7-15-8-14(4-5-14)13(17)18/h2-3,6,15H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyJNNCYTYKURELRK-UHFFFAOYSA-N
XLogP2.09
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
CID 116930146
methyl 2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]acetate
CID 115232907
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 115219951
1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea
CID 110775538
N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]ethane-1,2-diamine
CID 115195341
2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine
CID 115135941
1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242954
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol
CID 115224002
2,2-dimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,4-diamine
CID 115204917
3-acetamido-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzamide
CID 110794896
3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile
CID 115230914

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid (CID 115242952) is 1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid is Cc1nc2cc(CNCC3(C(=O)O)CC3)ccc2o1.
What is the InChIKey of 1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is JNNCYTYKURELRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-16-11-6-10(2-3-12(11)19-9)7-15-8-14(4-5-14)13(17)18/h2-3,6,15H,4-5,7-8H2,1H3,(H,17,18).
What are the key properties of 1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115242952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).