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

C20H23NO4 — CID 68634329

IUPACmethyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccccc2CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H23NO4/c1-20(2,3)25-19(23)21-13-16-8-5-6-11-17(16)14-9-7-10-15(12-14)18(22)24-4/h5-12H,13H2,1-4H3,(H,21,23)
InChIKeyXCVZGYQQTBYKSI-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.16
Rot. Bonds4

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

methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate (PubChem CID 68634329) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
PubChem CID68634329
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccccc2CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H23NO4/c1-20(2,3)25-19(23)21-13-16-8-5-6-11-17(16)14-9-7-10-15(12-14)18(22)24-4/h5-12H,13H2,1-4H3,(H,21,23)
InChIKeyXCVZGYQQTBYKSI-UHFFFAOYSA-N
XLogP4.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Related Compounds

methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate
CID 21191174
methyl 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoate
CID 166172399
methyl 3-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]benzoate
CID 161118645
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 59219271
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 66643062
tert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate
CID 10182580
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 171809039
methyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate
CID 163738674

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate?
The IUPAC name of methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate (CID 68634329) is methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate is COC(=O)c1cccc(-c2ccccc2CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate?
The InChIKey is XCVZGYQQTBYKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-20(2,3)25-19(23)21-13-16-8-5-6-11-17(16)14-9-7-10-15(12-14)18(22)24-4/h5-12H,13H2,1-4H3,(H,21,23).
What are the key properties of methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate?
methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate has a molecular weight of 341.41 g/mol, XLogP of 4.16, 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]methyl]phenyl]benzoate is sourced from PubChem (CID 68634329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).