(1R)-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane

C34H50Br2N2O7 — CID 162149603

IUPAC(1R)-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
SMILESC.CC(C)(C)OC(=O)N[C@@H]1CCc2cc(Br)ccc21.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.N[C@@H]1CCc2cc(Br)ccc21
InChIInChI=1S/C14H18BrNO2.C10H18O5.C9H10BrN.CH4/c1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-7-2-3-8-6(5-7)1-4-9(8)11;/h5-6,8,12H,4,7H2,1-3H3,(H,16,17);1-6H3;2-3,5,9H,1,4,11H2;1H4/t12-;;9-;/m1.1./s1
InChIKeyZLACPSWYIHJRNX-ZOHDANTMSA-N
MW758.59 g/mol
LogP9.87
Rot. Bonds1

About (1R)-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane

(1R)-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane (PubChem CID 162149603) has the molecular formula C34H50Br2N2O7 and a molecular weight of 758.59 g/mol. Its IUPAC name is (1R)-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane.

Molecular Properties

Compound Name(1R)-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
PubChem CID162149603
Molecular FormulaC34H50Br2N2O7
Molecular Weight758.59 g/mol
Exact Mass756.20
IUPAC Name(1R)-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
SMILESC.CC(C)(C)OC(=O)N[C@@H]1CCc2cc(Br)ccc21.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.N[C@@H]1CCc2cc(Br)ccc21
InChIInChI=1S/C14H18BrNO2.C10H18O5.C9H10BrN.CH4/c1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-7-2-3-8-6(5-7)1-4-9(8)11;/h5-6,8,12H,4,7H2,1-3H3,(H,16,17);1-6H3;2-3,5,9H,1,4,11H2;1H4/t12-;;9-;/m1.1./s1
InChIKeyZLACPSWYIHJRNX-ZOHDANTMSA-N
XLogP9.87
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.59
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane?
The IUPAC name of (1R)-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane (CID 162149603) is (1R)-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane.
What is the SMILES notation for (1R)-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane?
The canonical SMILES for (1R)-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane is C.CC(C)(C)OC(=O)N[C@@H]1CCc2cc(Br)ccc21.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.N[C@@H]1CCc2cc(Br)ccc21.
What is the InChIKey of (1R)-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane?
The InChIKey is ZLACPSWYIHJRNX-ZOHDANTMSA-N. The full InChI is InChI=1S/C14H18BrNO2.C10H18O5.C9H10BrN.CH4/c1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-7-2-3-8-6(5-7)1-4-9(8)11;/h5-6,8,12H,4,7H2,1-3H3,(H,16,17);1-6H3;2-3,5,9H,1,4,11H2;1H4/t12-;;9-;/m1.1./s1.
What are the key properties of (1R)-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane?
(1R)-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane has a molecular weight of 758.59 g/mol, XLogP of 9.87, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane is sourced from PubChem (CID 162149603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).