1-[2-[2-[3-chloro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

C22H15ClN4O7 — CID 89448408

IUPAC1-[2-[2-[3-chloro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(Cl)noc1C#Cc1nc2nc(C3(C(=O)O)CC3)oc2o1)c1ccccc1
InChIInChI=1S/C22H15ClN4O7/c1-11(12-5-3-2-4-6-12)31-21(30)25-15-13(34-27-16(15)23)7-8-14-24-17-18(32-14)33-19(26-17)22(9-10-22)20(28)29/h2-6,11H,9-10H2,1H3,(H,25,30)(H,28,29)
InChIKeyVTWVYYRCYIWBDX-UHFFFAOYSA-N
MW482.84 g/mol
LogP4.28
Rot. Bonds5

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

1-[2-[2-[3-chloro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 89448408) has the molecular formula C22H15ClN4O7 and a molecular weight of 482.84 g/mol. Its IUPAC name is 1-[2-[2-[3-chloro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[3-chloro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID89448408
Molecular FormulaC22H15ClN4O7
Molecular Weight482.84 g/mol
Exact Mass482.06
IUPAC Name1-[2-[2-[3-chloro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(Cl)noc1C#Cc1nc2nc(C3(C(=O)O)CC3)oc2o1)c1ccccc1
InChIInChI=1S/C22H15ClN4O7/c1-11(12-5-3-2-4-6-12)31-21(30)25-15-13(34-27-16(15)23)7-8-14-24-17-18(32-14)33-19(26-17)22(9-10-22)20(28)29/h2-6,11H,9-10H2,1H3,(H,25,30)(H,28,29)
InChIKeyVTWVYYRCYIWBDX-UHFFFAOYSA-N
XLogP4.28
TPSA153.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.84
LogP ≤ 54.28
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-chloro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-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-chloro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[3-chloro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 89448408) is 1-[2-[2-[3-chloro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[3-chloro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[3-chloro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(Cl)noc1C#Cc1nc2nc(C3(C(=O)O)CC3)oc2o1)c1ccccc1.
What is the InChIKey of 1-[2-[2-[3-chloro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is VTWVYYRCYIWBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O7/c1-11(12-5-3-2-4-6-12)31-21(30)25-15-13(34-27-16(15)23)7-8-14-24-17-18(32-14)33-19(26-17)22(9-10-22)20(28)29/h2-6,11H,9-10H2,1H3,(H,25,30)(H,28,29).
What are the key properties of 1-[2-[2-[3-chloro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[3-chloro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 482.84 g/mol, XLogP of 4.28, 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-chloro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89448408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).