methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-methylsulfonyloxymethyl]pyridine-2-carboxylate

C20H24N2O7S — CID 163299848

IUPACmethyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-methylsulfonyloxymethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(OS(C)(=O)=O)c2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C20H24N2O7S/c1-20(2,3)28-19(24)21-14-11-9-13(10-12-14)17(29-30(5,25)26)15-7-6-8-16(22-15)18(23)27-4/h6-12,17H,1-5H3,(H,21,24)
InChIKeyIDVLCGHRCLMQHQ-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.28
Rot. Bonds6

About methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-methylsulfonyloxymethyl]pyridine-2-carboxylate

methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-methylsulfonyloxymethyl]pyridine-2-carboxylate (PubChem CID 163299848) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-methylsulfonyloxymethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-methylsulfonyloxymethyl]pyridine-2-carboxylate
PubChem CID163299848
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Namemethyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-methylsulfonyloxymethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(OS(C)(=O)=O)c2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C20H24N2O7S/c1-20(2,3)28-19(24)21-14-11-9-13(10-12-14)17(29-30(5,25)26)15-7-6-8-16(22-15)18(23)27-4/h6-12,17H,1-5H3,(H,21,24)
InChIKeyIDVLCGHRCLMQHQ-UHFFFAOYSA-N
XLogP3.28
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-methylsulfonyloxymethyl]pyridine-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[4-[(6-ethyl-2-pyridinyl)-methoxymethyl]phenyl]carbamate
CID 167071661
tert-butyl N-[4-[(6-ethyl-2-pyridinyl)-hydroxymethyl]phenyl]carbamate
CID 163299765
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
methyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate
CID 57327718
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 19349079
tert-butyl N-[4-[1-(3,5-difluorophenyl)ethylamino]phenyl]carbamate
CID 113354871
tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
CID 86597246
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[4-[2-(dimethylamino)-1-[methyl(propan-2-yl)amino]-2-oxoethyl]phenyl]carbamate
CID 70792857
tert-butyl N-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]carbamate
CID 103818455
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-methylsulfonyloxymethyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-methylsulfonyloxymethyl]pyridine-2-carboxylate (CID 163299848) is methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-methylsulfonyloxymethyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-methylsulfonyloxymethyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-methylsulfonyloxymethyl]pyridine-2-carboxylate is COC(=O)c1cccc(C(OS(C)(=O)=O)c2ccc(NC(=O)OC(C)(C)C)cc2)n1.
What is the InChIKey of methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-methylsulfonyloxymethyl]pyridine-2-carboxylate?
The InChIKey is IDVLCGHRCLMQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-20(2,3)28-19(24)21-14-11-9-13(10-12-14)17(29-30(5,25)26)15-7-6-8-16(22-15)18(23)27-4/h6-12,17H,1-5H3,(H,21,24).
What are the key properties of methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-methylsulfonyloxymethyl]pyridine-2-carboxylate?
methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-methylsulfonyloxymethyl]pyridine-2-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-methylsulfonyloxymethyl]pyridine-2-carboxylate is sourced from PubChem (CID 163299848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).