2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]acetic acid

C16H18N2O5 — CID 170005047

IUPAC2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccc3c(CC(=O)O)noc3c2C1
InChIInChI=1S/C16H18N2O5/c1-16(2,3)22-15(21)18-7-9-4-5-10-12(6-13(19)20)17-23-14(10)11(9)8-18/h4-5H,6-8H2,1-3H3,(H,19,20)
InChIKeyGYVCWRDOHPJVQT-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.71
Rot. Bonds2

About 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]acetic acid

2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]acetic acid (PubChem CID 170005047) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]acetic acid
PubChem CID170005047
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccc3c(CC(=O)O)noc3c2C1
InChIInChI=1S/C16H18N2O5/c1-16(2,3)22-15(21)18-7-9-4-5-10-12(6-13(19)20)17-23-14(10)11(9)8-18/h4-5H,6-8H2,1-3H3,(H,19,20)
InChIKeyGYVCWRDOHPJVQT-UHFFFAOYSA-N
XLogP2.71
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]acetic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]acetic acid?
The IUPAC name of 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]acetic acid (CID 170005047) is 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]acetic acid is CC(C)(C)OC(=O)N1Cc2ccc3c(CC(=O)O)noc3c2C1.
What is the InChIKey of 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]acetic acid?
The InChIKey is GYVCWRDOHPJVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-16(2,3)22-15(21)18-7-9-4-5-10-12(6-13(19)20)17-23-14(10)11(9)8-18/h4-5H,6-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]acetic acid?
2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]acetic acid has a molecular weight of 318.33 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]acetic acid is sourced from PubChem (CID 170005047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).