7,7-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid

C13H20F2N2O4 — CID 83854888

IUPAC7,7-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CC(F)(F)CN2CC1C(=O)O
InChIInChI=1S/C13H20F2N2O4/c1-12(2,3)21-11(20)17-5-8-4-13(14,15)7-16(8)6-9(17)10(18)19/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyMSVPKWVGDAUFAZ-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.40
Rot. Bonds1

About 7,7-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid

7,7-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid (PubChem CID 83854888) has the molecular formula C13H20F2N2O4 and a molecular weight of 306.31 g/mol. Its IUPAC name is 7,7-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name7,7-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
PubChem CID83854888
Molecular FormulaC13H20F2N2O4
Molecular Weight306.31 g/mol
Exact Mass306.14
IUPAC Name7,7-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CC(F)(F)CN2CC1C(=O)O
InChIInChI=1S/C13H20F2N2O4/c1-12(2,3)21-11(20)17-5-8-4-13(14,15)7-16(8)6-9(17)10(18)19/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyMSVPKWVGDAUFAZ-UHFFFAOYSA-N
XLogP1.40
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66972499
(3S,8aR)-7,7-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66973102
2-O-tert-butyl 3-O-methyl (3S,8aR)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate
CID 71561474
2-tert-butyl 3-methyl(3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)hexahydropyrrolo[1,2-a]pyrazine-2,3(1H)-dicarboxylate
CID 123219120
2-[4-[[4,4-Difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
CID 141036378
3-[(3aS,7aS)-3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-3a,4,5,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2,2-dimethylpropanoic acid
CID 156049451
4-[(2-Methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid
CID 171493405
3-(3,3-Difluoropyrrolidin-1-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175481568
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxylic acid
CID 176358883
(2S)-1-(2,2-difluoroethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 177898540
(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 177898834
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid
CID 177898981

Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The IUPAC name of 7,7-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid (CID 83854888) is 7,7-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid.
What is the SMILES notation for 7,7-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The canonical SMILES for 7,7-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC2CC(F)(F)CN2CC1C(=O)O.
What is the InChIKey of 7,7-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The InChIKey is MSVPKWVGDAUFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O4/c1-12(2,3)21-11(20)17-5-8-4-13(14,15)7-16(8)6-9(17)10(18)19/h8-9H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 7,7-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid?
7,7-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid has a molecular weight of 306.31 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 83854888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).