1-[2-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

C23H18N4O7 — CID 71265509

IUPAC1-[2-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1noc(C#Cc2nc3oc(C4(C(=O)O)CC4)nc3o2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C23H18N4O7/c1-12-17(25-22(30)31-13(2)14-6-4-3-5-7-14)15(34-27-12)8-9-16-24-18-19(32-16)26-20(33-18)23(10-11-23)21(28)29/h3-7,13H,10-11H2,1-2H3,(H,25,30)(H,28,29)/t13-/m1/s1
InChIKeyHTHAPJQYEFFKIC-CYBMUJFWSA-N
MW462.42 g/mol
LogP3.94
Rot. Bonds5

About 1-[2-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265509) has the molecular formula C23H18N4O7 and a molecular weight of 462.42 g/mol. Its IUPAC name is 1-[2-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265509
Molecular FormulaC23H18N4O7
Molecular Weight462.42 g/mol
Exact Mass462.12
IUPAC Name1-[2-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1noc(C#Cc2nc3oc(C4(C(=O)O)CC4)nc3o2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C23H18N4O7/c1-12-17(25-22(30)31-13(2)14-6-4-3-5-7-14)15(34-27-12)8-9-16-24-18-19(32-16)26-20(33-18)23(10-11-23)21(28)29/h3-7,13H,10-11H2,1-2H3,(H,25,30)(H,28,29)/t13-/m1/s1
InChIKeyHTHAPJQYEFFKIC-CYBMUJFWSA-N
XLogP3.94
TPSA153.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265509) is 1-[2-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is Cc1noc(C#Cc2nc3oc(C4(C(=O)O)CC4)nc3o2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of 1-[2-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is HTHAPJQYEFFKIC-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18N4O7/c1-12-17(25-22(30)31-13(2)14-6-4-3-5-7-14)15(34-27-12)8-9-16-24-18-19(32-16)26-20(33-18)23(10-11-23)21(28)29/h3-7,13H,10-11H2,1-2H3,(H,25,30)(H,28,29)/t13-/m1/s1.
What are the key properties of 1-[2-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 462.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).