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

C12H17N3O5 — CID 125132563

IUPACcis-(1S,2R)-2-[[3-[(1R)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCO[C@H](C)c1noc(CN(C)C(=O)[C@@H]2C[C@@H]2C(=O)O)n1
InChIInChI=1S/C12H17N3O5/c1-6(19-3)10-13-9(20-14-10)5-15(2)11(16)7-4-8(7)12(17)18/h6-8H,4-5H2,1-3H3,(H,17,18)/t6-,7-,8+/m1/s1
InChIKeyLCCUCYJAZHNEQQ-PRJMDXOYSA-N
MW283.28 g/mol
LogP0.46
Rot. Bonds6

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

cis-(1S,2R)-2-[[3-[(1R)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125132563) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[3-[(1R)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[3-[(1R)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125132563
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Namecis-(1S,2R)-2-[[3-[(1R)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCO[C@H](C)c1noc(CN(C)C(=O)[C@@H]2C[C@@H]2C(=O)O)n1
InChIInChI=1S/C12H17N3O5/c1-6(19-3)10-13-9(20-14-10)5-15(2)11(16)7-4-8(7)12(17)18/h6-8H,4-5H2,1-3H3,(H,17,18)/t6-,7-,8+/m1/s1
InChIKeyLCCUCYJAZHNEQQ-PRJMDXOYSA-N
XLogP0.46
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[3-[(1R)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[3-[(1R)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 125132563) is cis-(1S,2R)-2-[[3-[(1R)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[3-[(1R)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[3-[(1R)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is CO[C@H](C)c1noc(CN(C)C(=O)[C@@H]2C[C@@H]2C(=O)O)n1.
What is the InChIKey of cis-(1S,2R)-2-[[3-[(1R)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is LCCUCYJAZHNEQQ-PRJMDXOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-6(19-3)10-13-9(20-14-10)5-15(2)11(16)7-4-8(7)12(17)18/h6-8H,4-5H2,1-3H3,(H,17,18)/t6-,7-,8+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[3-[(1R)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[[3-[(1R)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[3-[(1R)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125132563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).