2-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylic acid

C16H22N2O4 — CID 138007647

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCn2c(C(=O)O)ccc2C12CCC2
InChIInChI=1S/C16H22N2O4/c1-15(2,3)22-14(21)18-10-9-17-11(13(19)20)5-6-12(17)16(18)7-4-8-16/h5-6H,4,7-10H2,1-3H3,(H,19,20)
InChIKeyMOQDQLVUOAEAHP-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.82
Rot. Bonds1

About 2-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylic acid (PubChem CID 138007647) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylic acid
PubChem CID138007647
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCn2c(C(=O)O)ccc2C12CCC2
InChIInChI=1S/C16H22N2O4/c1-15(2,3)22-14(21)18-10-9-17-11(13(19)20)5-6-12(17)16(18)7-4-8-16/h5-6H,4,7-10H2,1-3H3,(H,19,20)
InChIKeyMOQDQLVUOAEAHP-UHFFFAOYSA-N
XLogP2.82
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylic acid (CID 138007647) is 2-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylic acid is CC(C)(C)OC(=O)N1CCn2c(C(=O)O)ccc2C12CCC2.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylic acid?
The InChIKey is MOQDQLVUOAEAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-15(2,3)22-14(21)18-10-9-17-11(13(19)20)5-6-12(17)16(18)7-4-8-16/h5-6H,4,7-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylic acid is sourced from PubChem (CID 138007647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).