ethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate

C21H34N2O4 — CID 59033838

IUPACethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate
SMILESCCCCN(CCCC)[C@@H]1c2cc(C(=O)OCC)cnc2OC(C)(C)[C@H]1O
InChIInChI=1S/C21H34N2O4/c1-6-9-11-23(12-10-7-2)17-16-13-15(20(25)26-8-3)14-22-19(16)27-21(4,5)18(17)24/h13-14,17-18,24H,6-12H2,1-5H3/t17-,18+/m1/s1
InChIKeyICXNYOHTAVKXQJ-MSOLQXFVSA-N
MW378.51 g/mol
LogP3.73
Rot. Bonds9

About ethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate

ethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate (PubChem CID 59033838) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is ethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate
PubChem CID59033838
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Nameethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate
SMILESCCCCN(CCCC)[C@@H]1c2cc(C(=O)OCC)cnc2OC(C)(C)[C@H]1O
InChIInChI=1S/C21H34N2O4/c1-6-9-11-23(12-10-7-2)17-16-13-15(20(25)26-8-3)14-22-19(16)27-21(4,5)18(17)24/h13-14,17-18,24H,6-12H2,1-5H3/t17-,18+/m1/s1
InChIKeyICXNYOHTAVKXQJ-MSOLQXFVSA-N
XLogP3.73
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate with MolForge

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Related Compounds

ethyl (3S,4S)-3,4-dihydroxy-2,2,4-trimethyl-3H-pyrano[2,3-b]pyridine-6-carboxylate
CID 164877296
1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-6-yl]ethanone
CID 70283476
ethyl 6-(2,2-dimethylpropylamino)pyridine-3-carboxylate
CID 61166664
ethyl 2-methyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate;heptane
CID 142605352
ethyl 5-hydroxy-6-methylpyridine-3-carboxylate
CID 15619972
ethyl 6-(aminomethyl)pyridine-3-carboxylate;hydrochloride
CID 57360953
ethyl 2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxylate
CID 131337609
butyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 112725076
ethyl 6-[ethyl(2-hydroxyethyl)amino]pyridine-3-carboxylate
CID 61145395
ethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate
CID 23258988
ethyl 6-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carboxylate
CID 103742732
ethyl 6-[(4-methyloxan-4-yl)amino]pyridine-3-carboxylate
CID 114075090

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate (CID 59033838) is ethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate is CCCCN(CCCC)[C@@H]1c2cc(C(=O)OCC)cnc2OC(C)(C)[C@H]1O.
What is the InChIKey of ethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate?
The InChIKey is ICXNYOHTAVKXQJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-6-9-11-23(12-10-7-2)17-16-13-15(20(25)26-8-3)14-22-19(16)27-21(4,5)18(17)24/h13-14,17-18,24H,6-12H2,1-5H3/t17-,18+/m1/s1.
What are the key properties of ethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate?
ethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate has a molecular weight of 378.51 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate is sourced from PubChem (CID 59033838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).