methyl 5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(methoxymethoxy)pyridine-2-carboxylate

C17H26N2O7 — CID 171490361

IUPACmethyl 5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(methoxymethoxy)pyridine-2-carboxylate
SMILESCOCOc1cc(CN(CCO)C(=O)OC(C)(C)C)cnc1C(=O)OC
InChIInChI=1S/C17H26N2O7/c1-17(2,3)26-16(22)19(6-7-20)10-12-8-13(25-11-23-4)14(18-9-12)15(21)24-5/h8-9,20H,6-7,10-11H2,1-5H3
InChIKeyKGXAHEYMCMEZIQ-UHFFFAOYSA-N
MW370.40 g/mol
LogP1.58
Rot. Bonds8

About methyl 5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(methoxymethoxy)pyridine-2-carboxylate

methyl 5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(methoxymethoxy)pyridine-2-carboxylate (PubChem CID 171490361) has the molecular formula C17H26N2O7 and a molecular weight of 370.40 g/mol. Its IUPAC name is methyl 5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(methoxymethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(methoxymethoxy)pyridine-2-carboxylate
PubChem CID171490361
Molecular FormulaC17H26N2O7
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Namemethyl 5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(methoxymethoxy)pyridine-2-carboxylate
SMILESCOCOc1cc(CN(CCO)C(=O)OC(C)(C)C)cnc1C(=O)OC
InChIInChI=1S/C17H26N2O7/c1-17(2,3)26-16(22)19(6-7-20)10-12-8-13(25-11-23-4)14(18-9-12)15(21)24-5/h8-9,20H,6-7,10-11H2,1-5H3
InChIKeyKGXAHEYMCMEZIQ-UHFFFAOYSA-N
XLogP1.58
TPSA107.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 15541797
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
CID 86632446
tert-butyl N-[(4-bromo-3-methylphenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 70935034
tert-butyl N-(2-hydroxyethyl)-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 554102
tert-butyl N-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 90246865
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate
CID 46899438
tert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 171815259
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate
CID 172594045
[benzyl(2-hydroxyethyl)carbamoyl] tert-butyl carbonate
CID 102250598
tert-butyl N-(2-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate
CID 166504411

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(methoxymethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(methoxymethoxy)pyridine-2-carboxylate (CID 171490361) is methyl 5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(methoxymethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(methoxymethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(methoxymethoxy)pyridine-2-carboxylate is COCOc1cc(CN(CCO)C(=O)OC(C)(C)C)cnc1C(=O)OC.
What is the InChIKey of methyl 5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(methoxymethoxy)pyridine-2-carboxylate?
The InChIKey is KGXAHEYMCMEZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O7/c1-17(2,3)26-16(22)19(6-7-20)10-12-8-13(25-11-23-4)14(18-9-12)15(21)24-5/h8-9,20H,6-7,10-11H2,1-5H3.
What are the key properties of methyl 5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(methoxymethoxy)pyridine-2-carboxylate?
methyl 5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(methoxymethoxy)pyridine-2-carboxylate has a molecular weight of 370.40 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(methoxymethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 171490361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).