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

C14H24N2O5 — CID 66972518

IUPAC(3S,7S,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H](O)CN2C[C@@]1(C)C(=O)O
InChIInChI=1S/C14H24N2O5/c1-13(2,3)21-12(20)16-6-9-5-10(17)7-15(9)8-14(16,4)11(18)19/h9-10,17H,5-8H2,1-4H3,(H,18,19)/t9-,10+,14+/m1/s1
InChIKeyKCALPINEPANGNK-BFVZDQMLSA-N
MW300.36 g/mol
LogP0.52
Rot. Bonds1

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

(3S,7S,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid (PubChem CID 66972518) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is (3S,7S,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,7S,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
PubChem CID66972518
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name(3S,7S,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H](O)CN2C[C@@]1(C)C(=O)O
InChIInChI=1S/C14H24N2O5/c1-13(2,3)21-12(20)16-6-9-5-10(17)7-15(9)8-14(16,4)11(18)19/h9-10,17H,5-8H2,1-4H3,(H,18,19)/t9-,10+,14+/m1/s1
InChIKeyKCALPINEPANGNK-BFVZDQMLSA-N
XLogP0.52
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,7S,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid 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-tert-butyl 3-methyl(3S,7R,8aR)-7-hydroxy-7-(trifluoromethyl)hexahydropyrrolo[1,2-a]pyrazine-2,3(1H)-dicarboxylate
CID 123219120
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
(3S,7R,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66972919
(3S,7R,8aR)-7-ethoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66972962
(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
(3R,7R,8aR)-7-ethoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66972999
(3S,8aS)-3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66973117
(3S,8aR)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66973316

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The IUPAC name of (3S,7S,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid (CID 66972518) is (3S,7S,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid.
What is the SMILES notation for (3S,7S,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The canonical SMILES for (3S,7S,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H]2C[C@H](O)CN2C[C@@]1(C)C(=O)O.
What is the InChIKey of (3S,7S,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid?
The InChIKey is KCALPINEPANGNK-BFVZDQMLSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-13(2,3)21-12(20)16-6-9-5-10(17)7-15(9)8-14(16,4)11(18)19/h9-10,17H,5-8H2,1-4H3,(H,18,19)/t9-,10+,14+/m1/s1.
What are the key properties of (3S,7S,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid?
(3S,7S,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aR)-7-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 66972518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).