2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid

C27H34N2O6 — CID 166787793

IUPAC2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid
SMILESCc1noc(-c2ccc(C3(C)COC4(CC(=O)O)CC4C3)cc2)c1COC(=O)N(C)CC1CCC1
InChIInChI=1S/C27H34N2O6/c1-17-22(15-33-25(32)29(3)14-18-5-4-6-18)24(35-28-17)19-7-9-20(10-8-19)26(2)11-21-12-27(21,34-16-26)13-23(30)31/h7-10,18,21H,4-6,11-16H2,1-3H3,(H,30,31)
InChIKeyIUWXYIBIESQNEM-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.93
Rot. Bonds8

About 2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid

2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid (PubChem CID 166787793) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid
PubChem CID166787793
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid
SMILESCc1noc(-c2ccc(C3(C)COC4(CC(=O)O)CC4C3)cc2)c1COC(=O)N(C)CC1CCC1
InChIInChI=1S/C27H34N2O6/c1-17-22(15-33-25(32)29(3)14-18-5-4-6-18)24(35-28-17)19-7-9-20(10-8-19)26(2)11-21-12-27(21,34-16-26)13-23(30)31/h7-10,18,21H,4-6,11-16H2,1-3H3,(H,30,31)
InChIKeyIUWXYIBIESQNEM-UHFFFAOYSA-N
XLogP4.93
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid (CID 166787793) is 2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid is Cc1noc(-c2ccc(C3(C)COC4(CC(=O)O)CC4C3)cc2)c1COC(=O)N(C)CC1CCC1.
What is the InChIKey of 2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid?
The InChIKey is IUWXYIBIESQNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-17-22(15-33-25(32)29(3)14-18-5-4-6-18)24(35-28-17)19-7-9-20(10-8-19)26(2)11-21-12-27(21,34-16-26)13-23(30)31/h7-10,18,21H,4-6,11-16H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid?
2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid has a molecular weight of 482.58 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methyl-2-oxabicyclo[4.1.0]heptan-1-yl]acetic acid is sourced from PubChem (CID 166787793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).