1-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-2,3-dihydro-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

C23H20N4O7 — CID 123577999

IUPAC1-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-2,3-dihydro-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1C(C)OC(=O)Nc1cnoc1C#CC1Nc2nc(C3(C(=O)O)CC3)oc2O1
InChIInChI=1S/C23H20N4O7/c1-12-5-3-4-6-14(12)13(2)31-22(30)25-15-11-24-34-16(15)7-8-17-26-18-19(32-17)33-20(27-18)23(9-10-23)21(28)29/h3-6,11,13,17,26H,9-10H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyBPECQKOCKWOWQD-UHFFFAOYSA-N
MW464.43 g/mol
LogP3.58
Rot. Bonds5

About 1-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-2,3-dihydro-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-2,3-dihydro-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 123577999) has the molecular formula C23H20N4O7 and a molecular weight of 464.43 g/mol. Its IUPAC name is 1-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-2,3-dihydro-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-2,3-dihydro-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID123577999
Molecular FormulaC23H20N4O7
Molecular Weight464.43 g/mol
Exact Mass464.13
IUPAC Name1-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-2,3-dihydro-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1C(C)OC(=O)Nc1cnoc1C#CC1Nc2nc(C3(C(=O)O)CC3)oc2O1
InChIInChI=1S/C23H20N4O7/c1-12-5-3-4-6-14(12)13(2)31-22(30)25-15-11-24-34-16(15)7-8-17-26-18-19(32-17)33-20(27-18)23(9-10-23)21(28)29/h3-6,11,13,17,26H,9-10H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyBPECQKOCKWOWQD-UHFFFAOYSA-N
XLogP3.58
TPSA148.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-2,3-dihydro-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-2,3-dihydro-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-2,3-dihydro-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 123577999) is 1-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-2,3-dihydro-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-2,3-dihydro-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-2,3-dihydro-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1C(C)OC(=O)Nc1cnoc1C#CC1Nc2nc(C3(C(=O)O)CC3)oc2O1.
What is the InChIKey of 1-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-2,3-dihydro-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is BPECQKOCKWOWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O7/c1-12-5-3-4-6-14(12)13(2)31-22(30)25-15-11-24-34-16(15)7-8-17-26-18-19(32-17)33-20(27-18)23(9-10-23)21(28)29/h3-6,11,13,17,26H,9-10H2,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 1-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-2,3-dihydro-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-2,3-dihydro-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 464.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-2,3-dihydro-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123577999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).