cis-(1S,3R)-2,2-dimethyl-3-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid

C17H19N3O4 — CID 122066375

IUPACcis-(1S,3R)-2,2-dimethyl-3-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1-c1nc(CNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)no1
InChIInChI=1S/C17H19N3O4/c1-9-6-4-5-7-10(9)15-19-11(20-24-15)8-18-14(21)12-13(16(22)23)17(12,2)3/h4-7,12-13H,8H2,1-3H3,(H,18,21)(H,22,23)/t12-,13+/m0/s1
InChIKeyRYHKUUVOWQAIFK-QWHCGFSZSA-N
MW329.36 g/mol
LogP2.02
Rot. Bonds5

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

cis-(1S,3R)-2,2-dimethyl-3-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122066375) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122066375
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1-c1nc(CNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)no1
InChIInChI=1S/C17H19N3O4/c1-9-6-4-5-7-10(9)15-19-11(20-24-15)8-18-14(21)12-13(16(22)23)17(12,2)3/h4-7,12-13H,8H2,1-3H3,(H,18,21)(H,22,23)/t12-,13+/m0/s1
InChIKeyRYHKUUVOWQAIFK-QWHCGFSZSA-N
XLogP2.02
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066914
2-chloro-N-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]acetamide
CID 146094614
3-amino-N-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butanamide;hydrochloride
CID 120873237
2,2-dimethyl-3-[(3-methyl-2-pyridinyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 64835828
2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-phenylacetamide
CID 27211449
cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122112666
1-[5-(2-methylcyclopropyl)furan-2-yl]-N-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine
CID 75510450
cis-(1R,3S)-2,2-dimethyl-3-(1,2-oxazol-5-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106414836
trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 52902154
N-methyl-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 25220757
cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95859031
cis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122065712

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 122066375) is cis-(1S,3R)-2,2-dimethyl-3-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid is Cc1ccccc1-c1nc(CNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)no1.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is RYHKUUVOWQAIFK-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-9-6-4-5-7-10(9)15-19-11(20-24-15)8-18-14(21)12-13(16(22)23)17(12,2)3/h4-7,12-13H,8H2,1-3H3,(H,18,21)(H,22,23)/t12-,13+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).