tert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate

C16H19ClN2O4 — CID 68689443

IUPACtert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3c(Cl)cc(O)cc3[C@@H]2C1
InChIInChI=1S/C16H19ClN2O4/c1-16(2,3)23-15(22)18-4-5-19-12(8-18)10-6-9(20)7-11(17)13(10)14(19)21/h6-7,12,20H,4-5,8H2,1-3H3/t12-/m0/s1
InChIKeyQADFHEXXZFBXFW-LBPRGKRZSA-N
MW338.79 g/mol
LogP2.79
Rot. Bonds

About tert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate

tert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate (PubChem CID 68689443) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is tert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate
PubChem CID68689443
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Nametert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3c(Cl)cc(O)cc3[C@@H]2C1
InChIInChI=1S/C16H19ClN2O4/c1-16(2,3)23-15(22)18-4-5-19-12(8-18)10-6-9(20)7-11(17)13(10)14(19)21/h6-7,12,20H,4-5,8H2,1-3H3/t12-/m0/s1
InChIKeyQADFHEXXZFBXFW-LBPRGKRZSA-N
XLogP2.79
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (10bR)-7-chloro-6-oxo-9-(trifluoromethylsulfonyloxy)-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate
CID 87541126
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 118525644
tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 169498666
tert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 140565652
tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
CID 129371606
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 97111995
tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
CID 63425385
tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
CID 68934467
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707

Frequently Asked Questions

What is the IUPAC name of tert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate?
The IUPAC name of tert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate (CID 68689443) is tert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate?
The canonical SMILES for tert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)c3c(Cl)cc(O)cc3[C@@H]2C1.
What is the InChIKey of tert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate?
The InChIKey is QADFHEXXZFBXFW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-16(2,3)23-15(22)18-4-5-19-12(8-18)10-6-9(20)7-11(17)13(10)14(19)21/h6-7,12,20H,4-5,8H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate?
tert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate has a molecular weight of 338.79 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (10bR)-7-chloro-9-hydroxy-6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carboxylate is sourced from PubChem (CID 68689443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).