2-[4-[4-[4-(1-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid

C25H30N2O6 — CID 166783965

IUPAC2-[4-[4-[4-(1-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
SMILESCc1noc(-c2ccc(C34CCC(CC(=O)O)(CC3)OC4)cc2)c1NC(=O)OC(C)C1CC1
InChIInChI=1S/C25H30N2O6/c1-15-21(26-23(30)32-16(2)17-3-4-17)22(33-27-15)18-5-7-19(8-6-18)24-9-11-25(12-10-24,31-14-24)13-20(28)29/h5-8,16-17H,3-4,9-14H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyQNGRMQKYXHHDLG-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.05
Rot. Bonds7

About 2-[4-[4-[4-(1-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid

2-[4-[4-[4-(1-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid (PubChem CID 166783965) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-[4-[4-[4-(1-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(1-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
PubChem CID166783965
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name2-[4-[4-[4-(1-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
SMILESCc1noc(-c2ccc(C34CCC(CC(=O)O)(CC3)OC4)cc2)c1NC(=O)OC(C)C1CC1
InChIInChI=1S/C25H30N2O6/c1-15-21(26-23(30)32-16(2)17-3-4-17)22(33-27-15)18-5-7-19(8-6-18)24-9-11-25(12-10-24,31-14-24)13-20(28)29/h5-8,16-17H,3-4,9-14H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyQNGRMQKYXHHDLG-UHFFFAOYSA-N
XLogP5.05
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(1-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[4-(1-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid (CID 166783965) is 2-[4-[4-[4-(1-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-(1-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(1-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid is Cc1noc(-c2ccc(C34CCC(CC(=O)O)(CC3)OC4)cc2)c1NC(=O)OC(C)C1CC1.
What is the InChIKey of 2-[4-[4-[4-(1-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?
The InChIKey is QNGRMQKYXHHDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-15-21(26-23(30)32-16(2)17-3-4-17)22(33-27-15)18-5-7-19(8-6-18)24-9-11-25(12-10-24,31-14-24)13-20(28)29/h5-8,16-17H,3-4,9-14H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of 2-[4-[4-[4-(1-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?
2-[4-[4-[4-(1-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid has a molecular weight of 454.52 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(1-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid is sourced from PubChem (CID 166783965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).