methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate

C14H18N2O3 — CID 116960423

IUPACmethyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate
SMILESCCC(C(=O)OC)C(NC)c1ccc2ncoc2c1
InChIInChI=1S/C14H18N2O3/c1-4-10(14(17)18-3)13(15-2)9-5-6-11-12(7-9)19-8-16-11/h5-8,10,13,15H,4H2,1-3H3
InChIKeyXOQGEWXSUZUQAY-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.29
Rot. Bonds5

About methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate

methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate (PubChem CID 116960423) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate
PubChem CID116960423
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate
SMILESCCC(C(=O)OC)C(NC)c1ccc2ncoc2c1
InChIInChI=1S/C14H18N2O3/c1-4-10(14(17)18-3)13(15-2)9-5-6-11-12(7-9)19-8-16-11/h5-8,10,13,15H,4H2,1-3H3
InChIKeyXOQGEWXSUZUQAY-UHFFFAOYSA-N
XLogP2.29
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzoxazol-6-yl(methylamino)methyl]-3-methylbutan-1-ol
CID 116960168
methyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate
CID 116860541
1-amino-1-(1,3-benzoxazol-6-yl)propan-2-one
CID 116859715
1,3-benzoxazol-6-yl(methylamino)methanethiol
CID 116954549
1-(1,3-benzoxazol-6-yl)-N'-methylpropane-1,3-diamine
CID 116932975
4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid
CID 116938203
6-propan-2-yl-1,3-benzoxazole
CID 21354846
2-(1,3-benzoxazol-6-yl)propan-1-ol
CID 117277502
2-amino-2-(1,3-benzoxazol-6-yl)ethanol
CID 82599704
1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one
CID 116836015
1-(1,3-benzoxazol-6-yl)-N,N-dimethylbutane-1,4-diamine
CID 116905174
1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine
CID 116952176

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate?
The IUPAC name of methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate (CID 116960423) is methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate.
What is the SMILES notation for methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate?
The canonical SMILES for methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate is CCC(C(=O)OC)C(NC)c1ccc2ncoc2c1.
What is the InChIKey of methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate?
The InChIKey is XOQGEWXSUZUQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-10(14(17)18-3)13(15-2)9-5-6-11-12(7-9)19-8-16-11/h5-8,10,13,15H,4H2,1-3H3.
What are the key properties of methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate?
methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate has a molecular weight of 262.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3-benzoxazol-6-yl(methylamino)methyl]butanoate is sourced from PubChem (CID 116960423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).