tert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate

C21H31BClNO4 — CID 175159623

IUPACtert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1Cc2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2C1
InChIInChI=1S/C21H31BClNO4/c1-19(2,3)26-18(25)24(8)14-11-13-9-10-16(17(23)15(13)12-14)22-27-20(4,5)21(6,7)28-22/h9-10,14H,11-12H2,1-8H3
InChIKeyBCADOMDFODZJCG-UHFFFAOYSA-N
MW407.75 g/mol
LogP3.97
Rot. Bonds2

About tert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate

tert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate (PubChem CID 175159623) has the molecular formula C21H31BClNO4 and a molecular weight of 407.75 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
PubChem CID175159623
Molecular FormulaC21H31BClNO4
Molecular Weight407.75 g/mol
Exact Mass407.20
IUPAC Nametert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1Cc2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2C1
InChIInChI=1S/C21H31BClNO4/c1-19(2,3)26-18(25)24(8)14-11-13-9-10-16(17(23)15(13)12-14)22-27-20(4,5)21(6,7)28-22/h9-10,14H,11-12H2,1-8H3
InChIKeyBCADOMDFODZJCG-UHFFFAOYSA-N
XLogP3.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.75
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 176731508
tert-butyl N-methyl-N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]carbamate
CID 71647229
tert-butyl (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
CID 176731251
tert-butyl 4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 53432591
tert-butyl N-[[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58688453
tert-butyl N-methyl-N-[(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
CID 67452101
tert-butyl 3-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]azetidine-1-carboxylate
CID 176731457
tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 176731385
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 164897912
tert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate
CID 176731103
tert-butyl 3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644989
tert-butyl N-cyclopent-3-en-1-yl-N-methylcarbamate
CID 172587185

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate (CID 175159623) is tert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1Cc2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2C1.
What is the InChIKey of tert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
The InChIKey is BCADOMDFODZJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BClNO4/c1-19(2,3)26-18(25)24(8)14-11-13-9-10-16(17(23)15(13)12-14)22-27-20(4,5)21(6,7)28-22/h9-10,14H,11-12H2,1-8H3.
What are the key properties of tert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
tert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate has a molecular weight of 407.75 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate is sourced from PubChem (CID 175159623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).