[(1S)-1-carboxy-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propyl]azanium bromide

C8H13BrN2O4 — CID 10636513

IUPAC[(1S)-1-carboxy-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propyl]azanium bromide
SMILESCc1o[nH]c(=O)c1CC[C@H]([NH3+])C(=O)O.[Br-]
InChIInChI=1S/C8H12N2O4.BrH/c1-4-5(7(11)10-14-4)2-3-6(9)8(12)13;/h6H,2-3,9H2,1H3,(H,10,11)(H,12,13);1H/t6-;/m0./s1
InChIKeyYRISNJUHYYCYRW-RGMNGODLSA-N
MW281.11 g/mol
LogP-4.09
Rot. Bonds4

About [(1S)-1-carboxy-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propyl]azanium bromide

[(1S)-1-carboxy-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propyl]azanium bromide (PubChem CID 10636513) has the molecular formula C8H13BrN2O4 and a molecular weight of 281.11 g/mol. Its IUPAC name is [(1S)-1-carboxy-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propyl]azanium bromide.

Molecular Properties

Compound Name[(1S)-1-carboxy-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propyl]azanium bromide
PubChem CID10636513
Molecular FormulaC8H13BrN2O4
Molecular Weight281.11 g/mol
Exact Mass280.01
IUPAC Name[(1S)-1-carboxy-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propyl]azanium bromide
SMILESCc1o[nH]c(=O)c1CC[C@H]([NH3+])C(=O)O.[Br-]
InChIInChI=1S/C8H12N2O4.BrH/c1-4-5(7(11)10-14-4)2-3-6(9)8(12)13;/h6H,2-3,9H2,1H3,(H,10,11)(H,12,13);1H/t6-;/m0./s1
InChIKeyYRISNJUHYYCYRW-RGMNGODLSA-N
XLogP-4.09
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 5-4.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propyl]azanium bromide?
The IUPAC name of [(1S)-1-carboxy-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propyl]azanium bromide (CID 10636513) is [(1S)-1-carboxy-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propyl]azanium bromide.
What is the SMILES notation for [(1S)-1-carboxy-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propyl]azanium bromide?
The canonical SMILES for [(1S)-1-carboxy-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propyl]azanium bromide is Cc1o[nH]c(=O)c1CC[C@H]([NH3+])C(=O)O.[Br-].
What is the InChIKey of [(1S)-1-carboxy-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propyl]azanium bromide?
The InChIKey is YRISNJUHYYCYRW-RGMNGODLSA-N. The full InChI is InChI=1S/C8H12N2O4.BrH/c1-4-5(7(11)10-14-4)2-3-6(9)8(12)13;/h6H,2-3,9H2,1H3,(H,10,11)(H,12,13);1H/t6-;/m0./s1.
What are the key properties of [(1S)-1-carboxy-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propyl]azanium bromide?
[(1S)-1-carboxy-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propyl]azanium bromide has a molecular weight of 281.11 g/mol, XLogP of -4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propyl]azanium bromide is sourced from PubChem (CID 10636513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).