methyl 1-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylate

C21H28N2O7 — CID 74393689

IUPACmethyl 1-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(COC(=O)C(C)NC(=O)OC(C)(C)C)C(=O)N2C
InChIInChI=1S/C21H28N2O7/c1-12(22-20(27)30-21(2,3)4)18(25)29-11-15-10-14-9-13(19(26)28-6)7-8-16(14)23(5)17(15)24/h7-9,12,15H,10-11H2,1-6H3,(H,22,27)
InChIKeySBCMSLNLMMWWNU-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.06
Rot. Bonds5

About methyl 1-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylate

methyl 1-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylate (PubChem CID 74393689) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is methyl 1-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylate
PubChem CID74393689
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Namemethyl 1-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(COC(=O)C(C)NC(=O)OC(C)(C)C)C(=O)N2C
InChIInChI=1S/C21H28N2O7/c1-12(22-20(27)30-21(2,3)4)18(25)29-11-15-10-14-9-13(19(26)28-6)7-8-16(14)23(5)17(15)24/h7-9,12,15H,10-11H2,1-6H3,(H,22,27)
InChIKeySBCMSLNLMMWWNU-UHFFFAOYSA-N
XLogP2.06
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylate?
The IUPAC name of methyl 1-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylate (CID 74393689) is methyl 1-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylate?
The canonical SMILES for methyl 1-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CC(COC(=O)C(C)NC(=O)OC(C)(C)C)C(=O)N2C.
What is the InChIKey of methyl 1-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylate?
The InChIKey is SBCMSLNLMMWWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-12(22-20(27)30-21(2,3)4)18(25)29-11-15-10-14-9-13(19(26)28-6)7-8-16(14)23(5)17(15)24/h7-9,12,15H,10-11H2,1-6H3,(H,22,27).
What are the key properties of methyl 1-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylate?
methyl 1-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylate is sourced from PubChem (CID 74393689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).