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

C29H37BrN2O6 — CID 158146420

IUPACtert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCc2cc(Br)ccc21.CC(C)(C)OC(=O)N[C@@H]1CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H19NO4.C14H18BrNO2/c1-15(2,3)20-14(19)16-12-7-5-9-8-10(13(17)18)4-6-11(9)12;1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12/h4,6,8,12H,5,7H2,1-3H3,(H,16,19)(H,17,18);5-6,8,12H,4,7H2,1-3H3,(H,16,17)/t2*12-/m11/s1
InChIKeyFUOMOVNQIUEWML-FUKRVRFJSA-N
MW589.53 g/mol
LogP6.86
Rot. Bonds3

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

tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 158146420) has the molecular formula C29H37BrN2O6 and a molecular weight of 589.53 g/mol. Its IUPAC name is tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID158146420
Molecular FormulaC29H37BrN2O6
Molecular Weight589.53 g/mol
Exact Mass588.18
IUPAC Nametert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCc2cc(Br)ccc21.CC(C)(C)OC(=O)N[C@@H]1CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H19NO4.C14H18BrNO2/c1-15(2,3)20-14(19)16-12-7-5-9-8-10(13(17)18)4-6-11(9)12;1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12/h4,6,8,12H,5,7H2,1-3H3,(H,16,19)(H,17,18);5-6,8,12H,4,7H2,1-3H3,(H,16,17)/t2*12-/m11/s1
InChIKeyFUOMOVNQIUEWML-FUKRVRFJSA-N
XLogP6.86
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.53
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-(((tert-butoxy)carbonyl)amino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
(1S)-1-(((tert-butoxy)carbonyl)amino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461155
(1R)-1-(((tert-butoxy)carbonyl)amino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 118990137
(1S)-1-(tert-butoxycarbonylamino)-4-methyl-indane-5-carboxylic acid
CID 59461501
1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 71254946
4-bromo-3-methyl-2-[2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethenyl]benzoic acid
CID 140305627
cis-(1S,2S)-1-[2-(7-bromo-9H-fluoren-2-yl)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 152406994
(1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;hydrochloride
CID 157562062
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
tert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 158472890
tert-butyl N-[(1R,2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methane
CID 158969893
lithium;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;hydroxide
CID 159236737

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 158146420) is tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1CCc2cc(Br)ccc21.CC(C)(C)OC(=O)N[C@@H]1CCc2cc(C(=O)O)ccc21.
What is the InChIKey of tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is FUOMOVNQIUEWML-FUKRVRFJSA-N. The full InChI is InChI=1S/C15H19NO4.C14H18BrNO2/c1-15(2,3)20-14(19)16-12-7-5-9-8-10(13(17)18)4-6-11(9)12;1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12/h4,6,8,12H,5,7H2,1-3H3,(H,16,19)(H,17,18);5-6,8,12H,4,7H2,1-3H3,(H,16,17)/t2*12-/m11/s1.
What are the key properties of tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 589.53 g/mol, XLogP of 6.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 158146420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).