tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate

C30H39BrN2O6 — CID 158320156

IUPACtert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCc2ccc(Br)cc21.COC(=O)c1ccc2c(c1)[C@H](NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H21NO4.C14H18BrNO2/c1-16(2,3)21-15(19)17-13-8-7-10-5-6-11(9-12(10)13)14(18)20-4;1-14(2,3)18-13(17)16-12-7-5-9-4-6-10(15)8-11(9)12/h5-6,9,13H,7-8H2,1-4H3,(H,17,19);4,6,8,12H,5,7H2,1-3H3,(H,16,17)/t13-;12-/m11/s1
InChIKeyGOTBHYATESJOSK-HDVCFILGSA-N
MW603.55 g/mol
LogP6.95
Rot. Bonds3

About tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate

tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 158320156) has the molecular formula C30H39BrN2O6 and a molecular weight of 603.55 g/mol. Its IUPAC name is tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID158320156
Molecular FormulaC30H39BrN2O6
Molecular Weight603.55 g/mol
Exact Mass602.20
IUPAC Nametert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCc2ccc(Br)cc21.COC(=O)c1ccc2c(c1)[C@H](NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H21NO4.C14H18BrNO2/c1-16(2,3)21-15(19)17-13-8-7-10-5-6-11(9-12(10)13)14(18)20-4;1-14(2,3)18-13(17)16-12-7-5-9-4-6-10(15)8-11(9)12/h5-6,9,13H,7-8H2,1-4H3,(H,17,19);4,6,8,12H,5,7H2,1-3H3,(H,16,17)/t13-;12-/m11/s1
InChIKeyGOTBHYATESJOSK-HDVCFILGSA-N
XLogP6.95
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.55
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-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

methyl 7-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
CID 66799180
(R)-Methyl 3-(tert-butoxycarbonylamino)-7-fluoro-2,3-dihydro-1H-indene-5-carboxylate
CID 66799181
Methyl 5-bromo-4-fluoro-2-[4-methoxycarbonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 167103412
(R)-Methyl 3-(2-methylbenzamido)-2,3-dihydro-1H-indene-5-carboxylate
CID 59505253
methyl (3R)-3-(tert-butoxycarbonylamino)indane-5-carboxylate
CID 59505261
Methyl (R)-3-((tert-butoxycarbonyl)amino)-2,3-dihydro-1H-indene-5-carboxylate
CID 59505324
methyl (3R)-3-[(2,6-dimethylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505408
methyl 3-(tert-butoxycarbonylamino)-1,1-dimethyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59505427
methyl (3R)-3-[[2-(2-methylphenyl)acetyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505461
Methyl 3-((tert-butoxycarbonyl)amino)-2,2-dimethyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59505549
methyl 3-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 66700484
methyl (3R)-3-benzamido-2,3-dihydro-1H-indene-5-carboxylate
CID 66805395

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate (CID 158320156) is tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCc2ccc(Br)cc21.COC(=O)c1ccc2c(c1)[C@H](NC(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is GOTBHYATESJOSK-HDVCFILGSA-N. The full InChI is InChI=1S/C16H21NO4.C14H18BrNO2/c1-16(2,3)21-15(19)17-13-8-7-10-5-6-11(9-12(10)13)14(18)20-4;1-14(2,3)18-13(17)16-12-7-5-9-4-6-10(15)8-11(9)12/h5-6,9,13H,7-8H2,1-4H3,(H,17,19);4,6,8,12H,5,7H2,1-3H3,(H,16,17)/t13-;12-/m11/s1.
What are the key properties of tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 603.55 g/mol, XLogP of 6.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 158320156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).