tert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate

C20H29N3O2 — CID 139041836

IUPACtert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@@]2(C)CN=N[C@@]2(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C20H29N3O2/c1-14(16-10-8-7-9-11-16)23-13-19(6)12-21-22-20(19,15(23)2)17(24)25-18(3,4)5/h7-11,14-15H,12-13H2,1-6H3/t14-,15-,19-,20-/m1/s1
InChIKeyPJFFXHLTHFSDJC-PBGAUENZSA-N
MW343.47 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate

tert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate (PubChem CID 139041836) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate
PubChem CID139041836
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Nametert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@@]2(C)CN=N[C@@]2(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C20H29N3O2/c1-14(16-10-8-7-9-11-16)23-13-19(6)12-21-22-20(19,15(23)2)17(24)25-18(3,4)5/h7-11,14-15H,12-13H2,1-6H3/t14-,15-,19-,20-/m1/s1
InChIKeyPJFFXHLTHFSDJC-PBGAUENZSA-N
XLogP4.00
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-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 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate
CID 101000098
ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate
CID 101489171
tert-butyl (2R,3S,4R)-2-methyl-1-[(1R)-1-phenylethyl]-4-[2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]pyrrolidine-3-carboxylate
CID 164684956
tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 143715078
tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 160615432
tert-butyl (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4-dihydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
CID 67490826
tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 163690850
tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 160828848
tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 86664648
tert-butyl (3S)-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 67491012
tert-butyl N-[[1-(1-phenylethyl)piperidin-2-yl]methyl]carbamate
CID 123993971
tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321561

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate?
The IUPAC name of tert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate (CID 139041836) is tert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate?
The canonical SMILES for tert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate is C[C@H](c1ccccc1)N1C[C@@]2(C)CN=N[C@@]2(C(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of tert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate?
The InChIKey is PJFFXHLTHFSDJC-PBGAUENZSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-14(16-10-8-7-9-11-16)23-13-19(6)12-21-22-20(19,15(23)2)17(24)25-18(3,4)5/h7-11,14-15H,12-13H2,1-6H3/t14-,15-,19-,20-/m1/s1.
What are the key properties of tert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate?
tert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6R,6aR)-3a,6-dimethyl-5-[(1R)-1-phenylethyl]-4,6-dihydro-3H-pyrrolo[3,4-c]pyrazole-6a-carboxylate is sourced from PubChem (CID 139041836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).