methyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate

C18H20N2O5 — CID 24947457

IUPACmethyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)c1noc2c1CCCC2)c1cccc(O)c1
InChIInChI=1S/C18H20N2O5/c1-24-16(22)10-14(11-5-4-6-12(21)9-11)19-18(23)17-13-7-2-3-8-15(13)25-20-17/h4-6,9,14,21H,2-3,7-8,10H2,1H3,(H,19,23)
InChIKeyMAFVGXTVVFMYCU-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.29
Rot. Bonds5

About methyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate

methyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate (PubChem CID 24947457) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate
PubChem CID24947457
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Namemethyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)c1noc2c1CCCC2)c1cccc(O)c1
InChIInChI=1S/C18H20N2O5/c1-24-16(22)10-14(11-5-4-6-12(21)9-11)19-18(23)17-13-7-2-3-8-15(13)25-20-17/h4-6,9,14,21H,2-3,7-8,10H2,1H3,(H,19,23)
InChIKeyMAFVGXTVVFMYCU-UHFFFAOYSA-N
XLogP2.29
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate
CID 124573025
N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24947641
(2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid
CID 97310654
N-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 17254355
N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 59160033
(2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid
CID 119194301
methyl 3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-phenylpropanoate
CID 18288513
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386
N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 166752176
methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate
CID 45493533
methyl (3S)-3-[(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl)amino]-3-phenylpropanoate
CID 97008528
methyl 3-[[3-[(4-fluorophenyl)methoxy]benzoyl]amino]-3-phenylpropanoate
CID 46657420

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate?
The IUPAC name of methyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate (CID 24947457) is methyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate.
What is the SMILES notation for methyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate?
The canonical SMILES for methyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate is COC(=O)CC(NC(=O)c1noc2c1CCCC2)c1cccc(O)c1.
What is the InChIKey of methyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate?
The InChIKey is MAFVGXTVVFMYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-24-16(22)10-14(11-5-4-6-12(21)9-11)19-18(23)17-13-7-2-3-8-15(13)25-20-17/h4-6,9,14,21H,2-3,7-8,10H2,1H3,(H,19,23).
What are the key properties of methyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate?
methyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate has a molecular weight of 344.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate is sourced from PubChem (CID 24947457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).