cis-(1S,2R)-2-[1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]triazol-4-yl]cyclopropane-1-carboxylic acid

C17H16N4O3 — CID 167945211

IUPACcis-(1S,2R)-2-[1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]triazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCc1nc(-c2ccccc2)oc1Cn1cc([C@@H]2C[C@@H]2C(=O)O)nn1
InChIInChI=1S/C17H16N4O3/c1-10-15(24-16(18-10)11-5-3-2-4-6-11)9-21-8-14(19-20-21)12-7-13(12)17(22)23/h2-6,8,12-13H,7,9H2,1H3,(H,22,23)/t12-,13+/m1/s1
InChIKeyRDIWCLDEUPCEMP-OLZOCXBDSA-N
MW324.34 g/mol
LogP2.48
Rot. Bonds5

About cis-(1S,2R)-2-[1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]triazol-4-yl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]triazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 167945211) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is cis-(1S,2R)-2-[1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]triazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]triazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID167945211
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Namecis-(1S,2R)-2-[1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]triazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCc1nc(-c2ccccc2)oc1Cn1cc([C@@H]2C[C@@H]2C(=O)O)nn1
InChIInChI=1S/C17H16N4O3/c1-10-15(24-16(18-10)11-5-3-2-4-6-11)9-21-8-14(19-20-21)12-7-13(12)17(22)23/h2-6,8,12-13H,7,9H2,1H3,(H,22,23)/t12-,13+/m1/s1
InChIKeyRDIWCLDEUPCEMP-OLZOCXBDSA-N
XLogP2.48
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.48
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-[1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]triazol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]triazol-4-yl]cyclopropane-1-carboxylic acid (CID 167945211) is cis-(1S,2R)-2-[1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]triazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]triazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]triazol-4-yl]cyclopropane-1-carboxylic acid is Cc1nc(-c2ccccc2)oc1Cn1cc([C@@H]2C[C@@H]2C(=O)O)nn1.
What is the InChIKey of cis-(1S,2R)-2-[1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]triazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is RDIWCLDEUPCEMP-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-10-15(24-16(18-10)11-5-3-2-4-6-11)9-21-8-14(19-20-21)12-7-13(12)17(22)23/h2-6,8,12-13H,7,9H2,1H3,(H,22,23)/t12-,13+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]triazol-4-yl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]triazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 324.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[1-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]triazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167945211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).