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

C15H21NO4 — CID 18930710

IUPACmethyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCOC(=O)c1cccc(CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-9-8-11-6-5-7-12(10-11)13(17)19-4/h5-7,10H,8-9H2,1-4H3,(H,16,18)
InChIKeyGDNVJKURBWWZMR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.54
Rot. Bonds4

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

methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (PubChem CID 18930710) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
PubChem CID18930710
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCOC(=O)c1cccc(CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-9-8-11-6-5-7-12(10-11)13(17)19-4/h5-7,10H,8-9H2,1-4H3,(H,16,18)
InChIKeyGDNVJKURBWWZMR-UHFFFAOYSA-N
XLogP2.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The IUPAC name of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (CID 18930710) is methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate.
What is the SMILES notation for methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The canonical SMILES for methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is COC(=O)c1cccc(CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The InChIKey is GDNVJKURBWWZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-9-8-11-6-5-7-12(10-11)13(17)19-4/h5-7,10H,8-9H2,1-4H3,(H,16,18).
What are the key properties of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate has a molecular weight of 279.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is sourced from PubChem (CID 18930710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).