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

C14H16N2O4 — CID 66873859

IUPACmethyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(N3CCOC[C@@H]3C)nc12
InChIInChI=1S/C14H16N2O4/c1-9-8-19-7-6-16(9)14-15-12-10(13(17)18-2)4-3-5-11(12)20-14/h3-5,9H,6-8H2,1-2H3/t9-/m0/s1
InChIKeyDMTWRARNEMXYMX-VIFPVBQESA-N
MW276.29 g/mol
LogP1.84
Rot. Bonds2

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

methyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate (PubChem CID 66873859) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
PubChem CID66873859
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(N3CCOC[C@@H]3C)nc12
InChIInChI=1S/C14H16N2O4/c1-9-8-19-7-6-16(9)14-15-12-10(13(17)18-2)4-3-5-11(12)20-14/h3-5,9H,6-8H2,1-2H3/t9-/m0/s1
InChIKeyDMTWRARNEMXYMX-VIFPVBQESA-N
XLogP1.84
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
CID 66873866
methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate
CID 66874717
methyl 2-[2,6-dimethyl-4-(piperidine-1-carbonyl)piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 68864728
methyl 2-methyl-6-(3-methylmorpholin-4-yl)pyridine-3-carboxylate
CID 133418545
methyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 66873931
methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 66873570
2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]morpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66874901
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S)-3-propan-2-ylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide
CID 58085900
2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide
CID 52945489
methyl 2-ethyl-1,3-benzoxazole-4-carboxylate
CID 59625681
6-chloro-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide
CID 163576723

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate (CID 66873859) is methyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate is COC(=O)c1cccc2oc(N3CCOC[C@@H]3C)nc12.
What is the InChIKey of methyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate?
The InChIKey is DMTWRARNEMXYMX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9-8-19-7-6-16(9)14-15-12-10(13(17)18-2)4-3-5-11(12)20-14/h3-5,9H,6-8H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate?
methyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 66873859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).