tert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

C32H49BN2O7 — CID 155662493

IUPACtert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCC(C)c1c(B2OC(C)(C)C(C)(C)O2)n(C(=O)OC(C)(C)C)c2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C32H49BN2O7/c1-20(2)25-23-19-22(38-21-15-17-34(18-16-21)27(36)39-29(3,4)5)13-14-24(23)35(28(37)40-30(6,7)8)26(25)33-41-31(9,10)32(11,12)42-33/h13-14,19-21H,15-18H2,1-12H3
InChIKeyIMVTXQHWWXASOU-UHFFFAOYSA-N
MW584.56 g/mol
LogP6.63
Rot. Bonds4

About tert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

tert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate (PubChem CID 155662493) has the molecular formula C32H49BN2O7 and a molecular weight of 584.56 g/mol. Its IUPAC name is tert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
PubChem CID155662493
Molecular FormulaC32H49BN2O7
Molecular Weight584.56 g/mol
Exact Mass584.36
IUPAC Nametert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCC(C)c1c(B2OC(C)(C)C(C)(C)O2)n(C(=O)OC(C)(C)C)c2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C32H49BN2O7/c1-20(2)25-23-19-22(38-21-15-17-34(18-16-21)27(36)39-29(3,4)5)13-14-24(23)35(28(37)40-30(6,7)8)26(25)33-41-31(9,10)32(11,12)42-33/h13-14,19-21H,15-18H2,1-12H3
InChIKeyIMVTXQHWWXASOU-UHFFFAOYSA-N
XLogP6.63
TPSA88.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate
CID 124636293
tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate
CID 22100861
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]propan-1-one
CID 162677583
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 18700084
tert-butyl 4-[4-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 172644335
tert-butyl (4R)-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
CID 163301591
tert-butyl 4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 142898406

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate (CID 155662493) is tert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate is CC(C)c1c(B2OC(C)(C)C(C)(C)O2)n(C(=O)OC(C)(C)C)c2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc12.
What is the InChIKey of tert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The InChIKey is IMVTXQHWWXASOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49BN2O7/c1-20(2)25-23-19-22(38-21-15-17-34(18-16-21)27(36)39-29(3,4)5)13-14-24(23)35(28(37)40-30(6,7)8)26(25)33-41-31(9,10)32(11,12)42-33/h13-14,19-21H,15-18H2,1-12H3.
What are the key properties of tert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
tert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate has a molecular weight of 584.56 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate is sourced from PubChem (CID 155662493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).