(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-carboxylate

C14H21F2N2O4- — CID 152762069

IUPAC(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-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(F)(F)CN2C[C@@]1(C)C(=O)[O-]
InChIInChI=1S/C14H22F2N2O4/c1-12(2,3)22-11(21)18-6-9-5-14(15,16)8-17(9)7-13(18,4)10(19)20/h9H,5-8H2,1-4H3,(H,19,20)/p-1/t9-,13+/m1/s1
InChIKeyFXRHZRVRUXDQAM-RNCFNFMXSA-M
MW319.33 g/mol
LogP0.46
Rot. Bonds1

About (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-carboxylate

(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-carboxylate (PubChem CID 152762069) has the molecular formula C14H21F2N2O4- and a molecular weight of 319.33 g/mol. Its IUPAC name is (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-carboxylate.

Molecular Properties

Compound Name(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-carboxylate
PubChem CID152762069
Molecular FormulaC14H21F2N2O4-
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name(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-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(F)(F)CN2C[C@@]1(C)C(=O)[O-]
InChIInChI=1S/C14H22F2N2O4/c1-12(2,3)22-11(21)18-6-9-5-14(15,16)8-17(9)7-13(18,4)10(19)20/h9H,5-8H2,1-4H3,(H,19,20)/p-1/t9-,13+/m1/s1
InChIKeyFXRHZRVRUXDQAM-RNCFNFMXSA-M
XLogP0.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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-carboxylate with MolForge

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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
2-O-tert-butyl 3-O-methyl 7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,3-dicarboxylate
CID 78112754
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
(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-carboxylate
CID 152762065
tert-butyl 1,3-dioxotetrahydro-1H-oxazolo[3,4-a]pyrazine-7(3H)-carboxylate
CID 18722816
tert-Butyl (8aR)-1,3-dioxotetrahydro-3H-[1,3]oxazolo[3,4-a]pyrazine-7(1H)-carboxylate
CID 59884574
(3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66972976
(3S,8aS)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66972982

Frequently Asked Questions

What is the IUPAC name of (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-carboxylate?
The IUPAC name of (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-carboxylate (CID 152762069) is (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-carboxylate.
What is the SMILES notation for (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-carboxylate?
The canonical SMILES for (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-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC(F)(F)CN2C[C@@]1(C)C(=O)[O-].
What is the InChIKey of (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-carboxylate?
The InChIKey is FXRHZRVRUXDQAM-RNCFNFMXSA-M. The full InChI is InChI=1S/C14H22F2N2O4/c1-12(2,3)22-11(21)18-6-9-5-14(15,16)8-17(9)7-13(18,4)10(19)20/h9H,5-8H2,1-4H3,(H,19,20)/p-1/t9-,13+/m1/s1.
What are the key properties of (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-carboxylate?
(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-carboxylate has a molecular weight of 319.33 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylate is sourced from PubChem (CID 152762069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).