2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid

C11H11BrN2O4 — CID 69336948

IUPAC2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid
SMILESO=C(O)COC[C@@H]1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C11H11BrN2O4/c12-7-1-2-9(13-4-7)10-3-8(18-14-10)5-17-6-11(15)16/h1-2,4,8H,3,5-6H2,(H,15,16)/t8-/m0/s1
InChIKeyYANYYHSUVJHKRQ-QMMMGPOBSA-N
MW315.12 g/mol
LogP1.44
Rot. Bonds5

About 2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid

2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid (PubChem CID 69336948) has the molecular formula C11H11BrN2O4 and a molecular weight of 315.12 g/mol. Its IUPAC name is 2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid
PubChem CID69336948
Molecular FormulaC11H11BrN2O4
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Name2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid
SMILESO=C(O)COC[C@@H]1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C11H11BrN2O4/c12-7-1-2-9(13-4-7)10-3-8(18-14-10)5-17-6-11(15)16/h1-2,4,8H,3,5-6H2,(H,15,16)/t8-/m0/s1
InChIKeyYANYYHSUVJHKRQ-QMMMGPOBSA-N
XLogP1.44
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetate
CID 69440330
(5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 68945587
tert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate
CID 58965114
ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118469136
methyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate
CID 69342086
(5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole
CID 59684506
[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate
CID 162033860
2-[[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine
CID 141220264
[3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropyl] 2-naphthalen-2-ylacetate
CID 174486640
2-[2-[5-(acetyloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]acetic acid
CID 15440092
2-[1-(5-bromo-2-pyridinyl)ethoxy]acetic acid
CID 175512349
3-(5-bromo-2-pyridinyl)-5-methyl-4,5-dihydro-1,2-oxazole;4-ethyl-1,4-oxazepane
CID 143143110

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid?
The IUPAC name of 2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid (CID 69336948) is 2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid is O=C(O)COC[C@@H]1CC(c2ccc(Br)cn2)=NO1.
What is the InChIKey of 2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid?
The InChIKey is YANYYHSUVJHKRQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11BrN2O4/c12-7-1-2-9(13-4-7)10-3-8(18-14-10)5-17-6-11(15)16/h1-2,4,8H,3,5-6H2,(H,15,16)/t8-/m0/s1.
What are the key properties of 2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid?
2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid has a molecular weight of 315.12 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid is sourced from PubChem (CID 69336948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).