trans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid

C14H12ClN3O4 — CID 125131397

IUPACtrans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)NCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C14H12ClN3O4/c15-8-3-1-2-7(4-8)12-17-11(22-18-12)6-16-13(19)9-5-10(9)14(20)21/h1-4,9-10H,5-6H2,(H,16,19)(H,20,21)/t9-,10-/m1/s1
InChIKeyAIAUJIIZWREAFG-NXEZZACHSA-N
MW321.72 g/mol
LogP1.73
Rot. Bonds5

About trans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125131397) has the molecular formula C14H12ClN3O4 and a molecular weight of 321.72 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125131397
Molecular FormulaC14H12ClN3O4
Molecular Weight321.72 g/mol
Exact Mass321.05
IUPAC Nametrans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)NCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C14H12ClN3O4/c15-8-3-1-2-7(4-8)12-17-11(22-18-12)6-16-13(19)9-5-10(9)14(20)21/h1-4,9-10H,5-6H2,(H,16,19)(H,20,21)/t9-,10-/m1/s1
InChIKeyAIAUJIIZWREAFG-NXEZZACHSA-N
XLogP1.73
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(2S,4S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120634138
(2R,3S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120933610
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 56791232
(1S)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 95628511
cis-(1R,2S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131462
(2S,5R)-5-(aminomethyl)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]oxolane-2-carboxamide
CID 120793902
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide;hydrochloride
CID 119792078
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyacetamide
CID 56687229
(2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 83194547
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylpropanoic acid
CID 65263615
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,6-dichlorophenyl)propanamide
CID 100604670

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 125131397) is trans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1C(=O)NCc1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of trans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is AIAUJIIZWREAFG-NXEZZACHSA-N. The full InChI is InChI=1S/C14H12ClN3O4/c15-8-3-1-2-7(4-8)12-17-11(22-18-12)6-16-13(19)9-5-10(9)14(20)21/h1-4,9-10H,5-6H2,(H,16,19)(H,20,21)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 321.72 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125131397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).