hydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate

C14H20N2O5S — CID 144797989

IUPAChydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate
SMILESCSc1ccc(CNC(=O)OC(C)(C)C)nc1C(=O)OCO
InChIInChI=1S/C14H20N2O5S/c1-14(2,3)21-13(19)15-7-9-5-6-10(22-4)11(16-9)12(18)20-8-17/h5-6,17H,7-8H2,1-4H3,(H,15,19)
InChIKeyZDEYNQNOZZWWAR-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.93
Rot. Bonds5

About hydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate

hydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate (PubChem CID 144797989) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is hydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate.

Molecular Properties

Compound Namehydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate
PubChem CID144797989
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Namehydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate
SMILESCSc1ccc(CNC(=O)OC(C)(C)C)nc1C(=O)OCO
InChIInChI=1S/C14H20N2O5S/c1-14(2,3)21-13(19)15-7-9-5-6-10(22-4)11(16-9)12(18)20-8-17/h5-6,17H,7-8H2,1-4H3,(H,15,19)
InChIKeyZDEYNQNOZZWWAR-UHFFFAOYSA-N
XLogP1.93
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
CID 91759510
tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate
CID 68863111
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
CID 131092103
tert-butyl N-[(3-amino-[1,2]oxazolo[5,4-b]pyridin-6-yl)methyl]carbamate
CID 23551937
(E)-2-[1-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfanyl-2-pyridinyl]ethenylamino]but-2-enoic acid
CID 144797991
methyl 2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]acetate
CID 90151076
tert-butyl N-[(6-prop-2-enyl-2-pyridinyl)methyl]carbamate
CID 86618645
tert-butyl N-[[5-(aminomethyl)thiophen-2-yl]methyl]carbamate
CID 59708483
tert-butyl N-[(6-chloropyrazin-2-yl)methyl]carbamate
CID 77231610
tert-butyl N-[[4-(aminomethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 83300651
tert-butyl N-[(3-chloroquinoxalin-2-yl)methyl]carbamate
CID 117274297

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate?
The IUPAC name of hydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate (CID 144797989) is hydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate.
What is the SMILES notation for hydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate?
The canonical SMILES for hydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate is CSc1ccc(CNC(=O)OC(C)(C)C)nc1C(=O)OCO.
What is the InChIKey of hydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate?
The InChIKey is ZDEYNQNOZZWWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-14(2,3)21-13(19)15-7-9-5-6-10(22-4)11(16-9)12(18)20-8-17/h5-6,17H,7-8H2,1-4H3,(H,15,19).
What are the key properties of hydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate?
hydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate is sourced from PubChem (CID 144797989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).