tert-butyl (3R)-3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate

C28H37N3O3 — CID 156600253

IUPACtert-butyl (3R)-3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNCCOc2cccc3c2ccn3Cc2ccccc2)C1
InChIInChI=1S/C28H37N3O3/c1-28(2,3)34-27(32)31-16-8-11-23(21-31)19-29-15-18-33-26-13-7-12-25-24(26)14-17-30(25)20-22-9-5-4-6-10-22/h4-7,9-10,12-14,17,23,29H,8,11,15-16,18-21H2,1-3H3/t23-/m1/s1
InChIKeyJFPVRNAGSDCRRM-HSZRJFAPSA-N
MW463.62 g/mol
LogP5.31
Rot. Bonds8

About tert-butyl (3R)-3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate (PubChem CID 156600253) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate
PubChem CID156600253
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Nametert-butyl (3R)-3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNCCOc2cccc3c2ccn3Cc2ccccc2)C1
InChIInChI=1S/C28H37N3O3/c1-28(2,3)34-27(32)31-16-8-11-23(21-31)19-29-15-18-33-26-13-7-12-25-24(26)14-17-30(25)20-22-9-5-4-6-10-22/h4-7,9-10,12-14,17,23,29H,8,11,15-16,18-21H2,1-3H3/t23-/m1/s1
InChIKeyJFPVRNAGSDCRRM-HSZRJFAPSA-N
XLogP5.31
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 51710070
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tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl 3-[[(3-hydroxy-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
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tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate
CID 115703001

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate (CID 156600253) is tert-butyl (3R)-3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CNCCOc2cccc3c2ccn3Cc2ccccc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate?
The InChIKey is JFPVRNAGSDCRRM-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-28(2,3)34-27(32)31-16-8-11-23(21-31)19-29-15-18-33-26-13-7-12-25-24(26)14-17-30(25)20-22-9-5-4-6-10-22/h4-7,9-10,12-14,17,23,29H,8,11,15-16,18-21H2,1-3H3/t23-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate has a molecular weight of 463.62 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-(1-benzylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 156600253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).