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

C18H21N3O6 — CID 95389193

IUPACcis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2noc(CNC(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)n2)cc1OC
InChIInChI=1S/C18H21N3O6/c1-18(2)13(14(18)17(23)24)16(22)19-8-12-20-15(21-27-12)9-5-6-10(25-3)11(7-9)26-4/h5-7,13-14H,8H2,1-4H3,(H,19,22)(H,23,24)/t13-,14+/m0/s1
InChIKeyQNBQGHMSFMUCBY-UONOGXRCSA-N
MW375.38 g/mol
LogP1.73
Rot. Bonds7

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

cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95389193) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95389193
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Namecis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2noc(CNC(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)n2)cc1OC
InChIInChI=1S/C18H21N3O6/c1-18(2)13(14(18)17(23)24)16(22)19-8-12-20-15(21-27-12)9-5-6-10(25-3)11(7-9)26-4/h5-7,13-14H,8H2,1-4H3,(H,19,22)(H,23,24)/t13-,14+/m0/s1
InChIKeyQNBQGHMSFMUCBY-UONOGXRCSA-N
XLogP1.73
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95859031
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
CID 3161681
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 6492223
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120837950
(2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide
CID 7425580
cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066120
1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride
CID 119948113
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 78912899
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 83285433
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 6492243
2-(4-chlorophenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6485250
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95389193) is cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COc1ccc(-c2noc(CNC(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)n2)cc1OC.
What is the InChIKey of cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is QNBQGHMSFMUCBY-UONOGXRCSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-18(2)13(14(18)17(23)24)16(22)19-8-12-20-15(21-27-12)9-5-6-10(25-3)11(7-9)26-4/h5-7,13-14H,8H2,1-4H3,(H,19,22)(H,23,24)/t13-,14+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 375.38 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95389193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).