tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate

C25H30Br2N2O3 — CID 68926970

IUPACtert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@@H]2c3ccccc3C[C@H]2OCc2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C25H30Br2N2O3/c1-25(2,3)32-24(30)29-10-8-28(9-11-29)23-21-7-5-4-6-18(21)14-22(23)31-16-17-12-19(26)15-20(27)13-17/h4-7,12-13,15,22-23H,8-11,14,16H2,1-3H3/t22-,23-/m1/s1
InChIKeyOEWOYGLCZMSUOX-DHIUTWEWSA-N
MW566.33 g/mol
LogP5.95
Rot. Bonds4

About tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate

tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate (PubChem CID 68926970) has the molecular formula C25H30Br2N2O3 and a molecular weight of 566.33 g/mol. Its IUPAC name is tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
PubChem CID68926970
Molecular FormulaC25H30Br2N2O3
Molecular Weight566.33 g/mol
Exact Mass564.06
IUPAC Nametert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@@H]2c3ccccc3C[C@H]2OCc2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C25H30Br2N2O3/c1-25(2,3)32-24(30)29-10-8-28(9-11-29)23-21-7-5-4-6-18(21)14-22(23)31-16-17-12-19(26)15-20(27)13-17/h4-7,12-13,15,22-23H,8-11,14,16H2,1-3H3/t22-,23-/m1/s1
InChIKeyOEWOYGLCZMSUOX-DHIUTWEWSA-N
XLogP5.95
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.33
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate (CID 68926970) is tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([C@@H]2c3ccccc3C[C@H]2OCc2cc(Br)cc(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate?
The InChIKey is OEWOYGLCZMSUOX-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H30Br2N2O3/c1-25(2,3)32-24(30)29-10-8-28(9-11-29)23-21-7-5-4-6-18(21)14-22(23)31-16-17-12-19(26)15-20(27)13-17/h4-7,12-13,15,22-23H,8-11,14,16H2,1-3H3/t22-,23-/m1/s1.
What are the key properties of tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate?
tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate has a molecular weight of 566.33 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68926970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).