tert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate

C36H56BN3O9 — CID 90461499

IUPACtert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
SMILESCOc1c(CC(NC(=O)CN2CCC(O)C(NC(=O)OC(C)(C)C)C2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C36H56BN3O9/c1-33(2,3)46-31(43)23-13-11-12-21(30(23)45-10)16-28(37-48-27-18-22-17-26(35(22,7)8)36(27,9)49-37)39-29(42)20-40-15-14-25(41)24(19-40)38-32(44)47-34(4,5)6/h11-13,22,24-28,41H,14-20H2,1-10H3,(H,38,44)(H,39,42)
InChIKeyQKLOIZBLNSKCKZ-UHFFFAOYSA-N
MW685.67 g/mol
LogP3.91
Rot. Bonds9

About tert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate

tert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate (PubChem CID 90461499) has the molecular formula C36H56BN3O9 and a molecular weight of 685.67 g/mol. Its IUPAC name is tert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
PubChem CID90461499
Molecular FormulaC36H56BN3O9
Molecular Weight685.67 g/mol
Exact Mass685.41
IUPAC Nametert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
SMILESCOc1c(CC(NC(=O)CN2CCC(O)C(NC(=O)OC(C)(C)C)C2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C36H56BN3O9/c1-33(2,3)46-31(43)23-13-11-12-21(30(23)45-10)16-28(37-48-27-18-22-17-26(35(22,7)8)36(27,9)49-37)39-29(42)20-40-15-14-25(41)24(19-40)38-32(44)47-34(4,5)6/h11-13,22,24-28,41H,14-20H2,1-10H3,(H,38,44)(H,39,42)
InChIKeyQKLOIZBLNSKCKZ-UHFFFAOYSA-N
XLogP3.91
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.67
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate?
The IUPAC name of tert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate (CID 90461499) is tert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate.
What is the SMILES notation for tert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate?
The canonical SMILES for tert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate is COc1c(CC(NC(=O)CN2CCC(O)C(NC(=O)OC(C)(C)C)C2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate?
The InChIKey is QKLOIZBLNSKCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56BN3O9/c1-33(2,3)46-31(43)23-13-11-12-21(30(23)45-10)16-28(37-48-27-18-22-17-26(35(22,7)8)36(27,9)49-37)39-29(42)20-40-15-14-25(41)24(19-40)38-32(44)47-34(4,5)6/h11-13,22,24-28,41H,14-20H2,1-10H3,(H,38,44)(H,39,42).
What are the key properties of tert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate?
tert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate has a molecular weight of 685.67 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate is sourced from PubChem (CID 90461499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).