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

C31H41LiN2O9 — CID 159236737

IUPAClithium;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
SMILESCC(C)(C)OC(=O)NC1CCc2ccc(C(=O)O)cc21.COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CC2.[Li+].[OH-]
InChIInChI=1S/C16H21NO4.C15H19NO4.Li.H2O/c1-16(2,3)21-15(19)17-13-8-7-10-5-6-11(9-12(10)13)14(18)20-4;1-15(2,3)20-14(19)16-12-7-6-9-4-5-10(13(17)18)8-11(9)12;;/h5-6,9,13H,7-8H2,1-4H3,(H,17,19);4-5,8,12H,6-7H2,1-3H3,(H,16,19)(H,17,18);;1H2/q;;+1;/p-1
InChIKeyKTOMXXSVIASIQY-UHFFFAOYSA-M
MW592.62 g/mol
LogP2.71
Rot. Bonds4

About 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

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 (PubChem CID 159236737) has the molecular formula C31H41LiN2O9 and a molecular weight of 592.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;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
PubChem CID159236737
Molecular FormulaC31H41LiN2O9
Molecular Weight592.62 g/mol
Exact Mass592.30
IUPAC Namelithium;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
SMILESCC(C)(C)OC(=O)NC1CCc2ccc(C(=O)O)cc21.COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CC2.[Li+].[OH-]
InChIInChI=1S/C16H21NO4.C15H19NO4.Li.H2O/c1-16(2,3)21-15(19)17-13-8-7-10-5-6-11(9-12(10)13)14(18)20-4;1-15(2,3)20-14(19)16-12-7-6-9-4-5-10(13(17)18)8-11(9)12;;/h5-6,9,13H,7-8H2,1-4H3,(H,17,19);4-5,8,12H,6-7H2,1-3H3,(H,16,19)(H,17,18);;1H2/q;;+1;/p-1
InChIKeyKTOMXXSVIASIQY-UHFFFAOYSA-M
XLogP2.71
TPSA170.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.62
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

8-(((Tert-butoxy)carbonyl)amino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 14756550
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
3-(((tert-butoxy)carbonyl)amino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505548
(3R)-3-{[(tert-butoxy)carbonyl]amino}-2,3-dihydro-1H-indene-5-carboxylic acid
CID 66798654
(1R)-1-(((tert-butoxy)carbonyl)amino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 118990137
(1S)-1-(((tert-butoxy)carbonyl)amino)-2,3-dihydro-1H-indene-4-carboxylic acid
CID 147272723
9-acetamido-9H-fluorene-2-carboxylic acid
CID 458554
1-{[(tert-butoxy)carbonyl]amino}-2,3-dihydro-1H-indene-4-carboxylic acid
CID 105520522
(3S)-3-(((tert-butoxy)carbonyl)amino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 129379453
(1R)-1-{[(tert-butoxy)carbonyl]amino}-2,3-dihydro-1H-indene-4-carboxylic acid
CID 167736905
(3R)-3-[[2-(2-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505271

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1CCc2ccc(C(=O)O)cc21.COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CC2.[Li+].[OH-].
What is the InChIKey of 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?
The InChIKey is KTOMXXSVIASIQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21NO4.C15H19NO4.Li.H2O/c1-16(2,3)21-15(19)17-13-8-7-10-5-6-11(9-12(10)13)14(18)20-4;1-15(2,3)20-14(19)16-12-7-6-9-4-5-10(13(17)18)8-11(9)12;;/h5-6,9,13H,7-8H2,1-4H3,(H,17,19);4-5,8,12H,6-7H2,1-3H3,(H,16,19)(H,17,18);;1H2/q;;+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 592.62 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159236737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).