methyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate

C19H20N4O5 — CID 25216129

IUPACmethyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate
SMILESCOC(=O)C[C@@H](CC(=O)N1OC[C@H]2COc3ccccc3[C@H]21)c1ncncn1
InChIInChI=1S/C19H20N4O5/c1-26-17(25)7-12(19-21-10-20-11-22-19)6-16(24)23-18-13(9-28-23)8-27-15-5-3-2-4-14(15)18/h2-5,10-13,18H,6-9H2,1H3/t12-,13-,18+/m1/s1
InChIKeyWNHOSEKCKRUIGZ-VFVRVIDISA-N
MW384.39 g/mol
LogP1.43
Rot. Bonds5

About methyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate

methyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate (PubChem CID 25216129) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is methyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate
PubChem CID25216129
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Namemethyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate
SMILESCOC(=O)C[C@@H](CC(=O)N1OC[C@H]2COc3ccccc3[C@H]21)c1ncncn1
InChIInChI=1S/C19H20N4O5/c1-26-17(25)7-12(19-21-10-20-11-22-19)6-16(24)23-18-13(9-28-23)8-27-15-5-3-2-4-14(15)18/h2-5,10-13,18H,6-9H2,1H3/t12-,13-,18+/m1/s1
InChIKeyWNHOSEKCKRUIGZ-VFVRVIDISA-N
XLogP1.43
TPSA103.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate with MolForge

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Related Compounds

methyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
CID 25215880
methyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate
CID 25214673
cis-methyl (1R,3S)-3-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate
CID 25214675
cis-methyl (1R,3S)-3-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole-1-carbonyl]cyclopentane-1-carboxylate
CID 25215879
methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate
CID 79226651
methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate
CID 104524938
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
CID 155762836
(3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole
CID 14092870
methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate
CID 64615419
methyl 2-[5-(2,3-dihydro-1-benzofuran-3-carbonyl)thiophen-2-yl]acetate
CID 82886046
methyl 4-(2,3-dihydro-1-benzofuran-3-yl)-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypentanoate
CID 102100108

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate?
The IUPAC name of methyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate (CID 25216129) is methyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate.
What is the SMILES notation for methyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate?
The canonical SMILES for methyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate is COC(=O)C[C@@H](CC(=O)N1OC[C@H]2COc3ccccc3[C@H]21)c1ncncn1.
What is the InChIKey of methyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate?
The InChIKey is WNHOSEKCKRUIGZ-VFVRVIDISA-N. The full InChI is InChI=1S/C19H20N4O5/c1-26-17(25)7-12(19-21-10-20-11-22-19)6-16(24)23-18-13(9-28-23)8-27-15-5-3-2-4-14(15)18/h2-5,10-13,18H,6-9H2,1H3/t12-,13-,18+/m1/s1.
What are the key properties of methyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate?
methyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate has a molecular weight of 384.39 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-5-oxo-3-(1,3,5-triazin-2-yl)pentanoate is sourced from PubChem (CID 25216129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).