trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C17H19BrN2O4 — CID 155165052

IUPACtrans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CBr
InChIInChI=1S/C17H19BrN2O4/c1-10-14(8-18)16(24-20-10)15-6-5-13(9-19-15)23-12-4-2-3-11(7-12)17(21)22/h5-6,9,11-12H,2-4,7-8H2,1H3,(H,21,22)/t11-,12-/m0/s1
InChIKeyBCVBDGHRVVGRFE-RYUDHWBXSA-N
MW395.25 g/mol
LogP3.96
Rot. Bonds5

About trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155165052) has the molecular formula C17H19BrN2O4 and a molecular weight of 395.25 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID155165052
Molecular FormulaC17H19BrN2O4
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Nametrans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CBr
InChIInChI=1S/C17H19BrN2O4/c1-10-14(8-18)16(24-20-10)15-6-5-13(9-19-15)23-12-4-2-3-11(7-12)17(21)22/h5-6,9,11-12H,2-4,7-8H2,1H3,(H,21,22)/t11-,12-/m0/s1
InChIKeyBCVBDGHRVVGRFE-RYUDHWBXSA-N
XLogP3.96
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155165052) is trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CBr.
What is the InChIKey of trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is BCVBDGHRVVGRFE-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H19BrN2O4/c1-10-14(8-18)16(24-20-10)15-6-5-13(9-19-15)23-12-4-2-3-11(7-12)17(21)22/h5-6,9,11-12H,2-4,7-8H2,1H3,(H,21,22)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 395.25 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155165052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).