cis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C16H16BrN3O4 — CID 122066914

IUPACcis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1noc(-c2cccc(Br)c2)n1
InChIInChI=1S/C16H16BrN3O4/c1-16(2)11(12(16)15(22)23)13(21)18-7-10-19-14(24-20-10)8-4-3-5-9(17)6-8/h3-6,11-12H,7H2,1-2H3,(H,18,21)(H,22,23)/t11-,12+/m1/s1
InChIKeyAKBNNKUHNQYJMB-NEPJUHHUSA-N
MW394.23 g/mol
LogP2.47
Rot. Bonds5

About cis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066914) has the molecular formula C16H16BrN3O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066914
Molecular FormulaC16H16BrN3O4
Molecular Weight394.23 g/mol
Exact Mass393.03
IUPAC Namecis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1noc(-c2cccc(Br)c2)n1
InChIInChI=1S/C16H16BrN3O4/c1-16(2)11(12(16)15(22)23)13(21)18-7-10-19-14(24-20-10)8-4-3-5-9(17)6-8/h3-6,11-12H,7H2,1-2H3,(H,18,21)(H,22,23)/t11-,12+/m1/s1
InChIKeyAKBNNKUHNQYJMB-NEPJUHHUSA-N
XLogP2.47
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066914) is cis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1noc(-c2cccc(Br)c2)n1.
What is the InChIKey of cis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is AKBNNKUHNQYJMB-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H16BrN3O4/c1-16(2)11(12(16)15(22)23)13(21)18-7-10-19-14(24-20-10)8-4-3-5-9(17)6-8/h3-6,11-12H,7H2,1-2H3,(H,18,21)(H,22,23)/t11-,12+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 394.23 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).