methyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate

C18H27NO4 — CID 134850439

IUPACmethyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO4/c1-17(2,3)23-16(21)19-18(4,5)12-11-13-7-9-14(10-8-13)15(20)22-6/h7-10H,11-12H2,1-6H3,(H,19,21)
InChIKeyVQMDQYGQQQDVFR-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.71
Rot. Bonds5

About methyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate

methyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate (PubChem CID 134850439) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
PubChem CID134850439
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namemethyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO4/c1-17(2,3)23-16(21)19-18(4,5)12-11-13-7-9-14(10-8-13)15(20)22-6/h7-10H,11-12H2,1-6H3,(H,19,21)
InChIKeyVQMDQYGQQQDVFR-UHFFFAOYSA-N
XLogP3.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate?
The IUPAC name of methyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate (CID 134850439) is methyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate.
What is the SMILES notation for methyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate?
The canonical SMILES for methyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate is COC(=O)c1ccc(CCC(C)(C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate?
The InChIKey is VQMDQYGQQQDVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-17(2,3)23-16(21)19-18(4,5)12-11-13-7-9-14(10-8-13)15(20)22-6/h7-10H,11-12H2,1-6H3,(H,19,21).
What are the key properties of methyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate?
methyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate has a molecular weight of 321.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate is sourced from PubChem (CID 134850439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).