methyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-5-carboxylate

C18H25NO4 — CID 59505549

IUPACmethyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)C(C)(C)C2
InChIInChI=1S/C18H25NO4/c1-17(2,3)23-16(21)19-14-13-9-11(15(20)22-6)7-8-12(13)10-18(14,4)5/h7-9,14H,10H2,1-6H3,(H,19,21)
InChIKeyFKWXMCVTKJLECG-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.62
Rot. Bonds2

About methyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-5-carboxylate

methyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-5-carboxylate (PubChem CID 59505549) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-5-carboxylate
PubChem CID59505549
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namemethyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)C(C)(C)C2
InChIInChI=1S/C18H25NO4/c1-17(2,3)23-16(21)19-14-13-9-11(15(20)22-6)7-8-12(13)10-18(14,4)5/h7-9,14H,10H2,1-6H3,(H,19,21)
InChIKeyFKWXMCVTKJLECG-UHFFFAOYSA-N
XLogP3.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-5-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-5-carboxylate (CID 59505549) is methyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-5-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-5-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-5-carboxylate is COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)C(C)(C)C2.
What is the InChIKey of methyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-5-carboxylate?
The InChIKey is FKWXMCVTKJLECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-17(2,3)23-16(21)19-14-13-9-11(15(20)22-6)7-8-12(13)10-18(14,4)5/h7-9,14H,10H2,1-6H3,(H,19,21).
What are the key properties of methyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-5-carboxylate?
methyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-5-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-5-carboxylate is sourced from PubChem (CID 59505549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).