methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

C14H19NO4 — CID 22710582

IUPACmethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(17)15-9-10-6-5-7-11(8-10)12(16)18-4/h5-8H,9H2,1-4H3,(H,15,17)
InChIKeyYBEKNOSAAIRRRW-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.50
Rot. Bonds3

About methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (PubChem CID 22710582) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
PubChem CID22710582
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(17)15-9-10-6-5-7-11(8-10)12(16)18-4/h5-8H,9H2,1-4H3,(H,15,17)
InChIKeyYBEKNOSAAIRRRW-UHFFFAOYSA-N
XLogP2.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The IUPAC name of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (CID 22710582) is methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The canonical SMILES for methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is COC(=O)c1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The InChIKey is YBEKNOSAAIRRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)19-13(17)15-9-10-6-5-7-11(8-10)12(16)18-4/h5-8H,9H2,1-4H3,(H,15,17).
What are the key properties of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate has a molecular weight of 265.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is sourced from PubChem (CID 22710582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).