methyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate

C22H30N2O6 — CID 163364914

IUPACmethyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)C3(NC(=O)OC(C)(C)C)CCOCC3)CC2)cc1
InChIInChI=1S/C22H30N2O6/c1-20(2,3)30-19(27)24-22(11-13-29-14-12-22)18(26)23-21(9-10-21)16-7-5-15(6-8-16)17(25)28-4/h5-8H,9-14H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyTVSSBORHGBYJDR-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.65
Rot. Bonds5

About methyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate

methyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate (PubChem CID 163364914) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is methyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate
PubChem CID163364914
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Namemethyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)C3(NC(=O)OC(C)(C)C)CCOCC3)CC2)cc1
InChIInChI=1S/C22H30N2O6/c1-20(2,3)30-19(27)24-22(11-13-29-14-12-22)18(26)23-21(9-10-21)16-7-5-15(6-8-16)17(25)28-4/h5-8H,9-14H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyTVSSBORHGBYJDR-UHFFFAOYSA-N
XLogP2.65
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate?
The IUPAC name of methyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate (CID 163364914) is methyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate?
The canonical SMILES for methyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate is COC(=O)c1ccc(C2(NC(=O)C3(NC(=O)OC(C)(C)C)CCOCC3)CC2)cc1.
What is the InChIKey of methyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate?
The InChIKey is TVSSBORHGBYJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-20(2,3)30-19(27)24-22(11-13-29-14-12-22)18(26)23-21(9-10-21)16-7-5-15(6-8-16)17(25)28-4/h5-8H,9-14H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of methyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate?
methyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate has a molecular weight of 418.49 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate is sourced from PubChem (CID 163364914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).