methyl 2-[(5S)-3-(4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate

C12H13NO4 — CID 90797758

IUPACmethyl 2-[(5S)-3-(4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)C[C@H]1C=C(c2ccc(O)cc2)NO1
InChIInChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-6,10,13-14H,7H2,1H3/t10-/m1/s1
InChIKeySBWGRTBDBLTLPD-SNVBAGLBSA-N
MW235.24 g/mol
LogP1.20
Rot. Bonds3

About methyl 2-[(5S)-3-(4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate

methyl 2-[(5S)-3-(4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate (PubChem CID 90797758) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 2-[(5S)-3-(4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5S)-3-(4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate
PubChem CID90797758
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 2-[(5S)-3-(4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)C[C@H]1C=C(c2ccc(O)cc2)NO1
InChIInChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-6,10,13-14H,7H2,1H3/t10-/m1/s1
InChIKeySBWGRTBDBLTLPD-SNVBAGLBSA-N
XLogP1.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 2-[3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate
CID 90737226
methyl 2-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate
CID 123303269
tert-butyl 2-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate
CID 123596845
5-(2-methoxy-2-oxoethyl)-3-(4-methoxyphenyl)-5H-1,2-oxazole-2-carboxylic acid
CID 53698727
5-(2-methoxy-2-oxoethyl)-3-(4-methoxyphenyl)-2H-1,2-oxazole-5-carboxylic acid
CID 57035545
6-[(4-Hydroxyphenyl)methoxyamino]-6-phenylhex-5-enoic acid
CID 57040484
Ethyl 6-[(4-hydroxyphenyl)methoxyamino]-6-phenylhex-5-enoate
CID 57078379
Ethyl 8-[(4-hydroxyphenyl)methoxyamino]-8-phenyloct-7-enoate
CID 57090080
2-[3-(3,5-Ditert-butyl-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 57192028
Methyl 5-[1-(3-hydroxyphenyl)ethenylamino]oxy-4-methoxyhex-3-enoate
CID 57199192
4-[(4-Hydroxyphenyl)methoxyamino]-4-phenylbut-3-enoic acid
CID 57217580
8-[(4-Hydroxyphenyl)methoxyamino]-8-phenyloct-7-enoic acid
CID 57219845

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5S)-3-(4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate?
The IUPAC name of methyl 2-[(5S)-3-(4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate (CID 90797758) is methyl 2-[(5S)-3-(4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[(5S)-3-(4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate?
The canonical SMILES for methyl 2-[(5S)-3-(4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate is COC(=O)C[C@H]1C=C(c2ccc(O)cc2)NO1.
What is the InChIKey of methyl 2-[(5S)-3-(4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate?
The InChIKey is SBWGRTBDBLTLPD-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-6,10,13-14H,7H2,1H3/t10-/m1/s1.
What are the key properties of methyl 2-[(5S)-3-(4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate?
methyl 2-[(5S)-3-(4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate has a molecular weight of 235.24 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5S)-3-(4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 90797758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).