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

C17H25NO4 — CID 59713561

IUPACmethyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
SMILESCOC(=O)c1cccc(CC(C)(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H25NO4/c1-16(2,3)22-15(20)18-17(4,5)11-12-8-7-9-13(10-12)14(19)21-6/h7-10H,11H2,1-6H3,(H,18,20)
InChIKeyJNDQVKXBGOMTBZ-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.32
Rot. Bonds4

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

methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate (PubChem CID 59713561) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
PubChem CID59713561
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namemethyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
SMILESCOC(=O)c1cccc(CC(C)(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H25NO4/c1-16(2,3)22-15(20)18-17(4,5)11-12-8-7-9-13(10-12)14(19)21-6/h7-10H,11H2,1-6H3,(H,18,20)
InChIKeyJNDQVKXBGOMTBZ-UHFFFAOYSA-N
XLogP3.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid
CID 70665521
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
tert-butyl N-[1-[(3-carbamoylphenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103740263
methyl 3-propylbenzoate
CID 12861009
methyl 3-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]benzoate
CID 161118645
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 14334485
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
methyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate
CID 91518773
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 171809039

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
The IUPAC name of methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate (CID 59713561) is methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate.
What is the SMILES notation for methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
The canonical SMILES for methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate is COC(=O)c1cccc(CC(C)(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
The InChIKey is JNDQVKXBGOMTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-16(2,3)22-15(20)18-17(4,5)11-12-8-7-9-13(10-12)14(19)21-6/h7-10H,11H2,1-6H3,(H,18,20).
What are the key properties of methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate?
methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate has a molecular weight of 307.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate is sourced from PubChem (CID 59713561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).