methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate

C15H18N2O4 — CID 66873866

IUPACmethyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(N3[C@@H](C)COC[C@@H]3C)nc12
InChIInChI=1S/C15H18N2O4/c1-9-7-20-8-10(2)17(9)15-16-13-11(14(18)19-3)5-4-6-12(13)21-15/h4-6,9-10H,7-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyYXYQJFCJLDWRHR-UWVGGRQHSA-N
MW290.32 g/mol
LogP2.23
Rot. Bonds2

About methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate

methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate (PubChem CID 66873866) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
PubChem CID66873866
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namemethyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(N3[C@@H](C)COC[C@@H]3C)nc12
InChIInChI=1S/C15H18N2O4/c1-9-7-20-8-10(2)17(9)15-16-13-11(14(18)19-3)5-4-6-12(13)21-15/h4-6,9-10H,7-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyYXYQJFCJLDWRHR-UWVGGRQHSA-N
XLogP2.23
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
CID 66873859
methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 68864728
methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 66873570
methyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 66873931
2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1,3-benzoxazole-4-carboxamide
CID 58085775
methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate
CID 66874717
N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66874210
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66873266
methyl 2-ethyl-1,3-benzoxazole-4-carboxylate
CID 59625681
methyl 3-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyridine-4-carboxylate
CID 155353640
methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate
CID 66875114

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate (CID 66873866) is methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate is COC(=O)c1cccc2oc(N3[C@@H](C)COC[C@@H]3C)nc12.
What is the InChIKey of methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate?
The InChIKey is YXYQJFCJLDWRHR-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-9-7-20-8-10(2)17(9)15-16-13-11(14(18)19-3)5-4-6-12(13)21-15/h4-6,9-10H,7-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate?
methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 66873866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).