tert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate

C31H47BN4O6Si — CID 140778342

IUPACtert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate
SMILESCOc1c(C[C@H](NC(=O)Cn2cc([Si](C)(C)C)nn2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C31H47BN4O6Si/c1-29(2,3)40-28(38)21-13-11-12-19(27(21)39-7)14-24(33-25(37)17-36-18-26(34-35-36)43(8,9)10)32-41-23-16-20-15-22(30(20,4)5)31(23,6)42-32/h11-13,18,20,22-24H,14-17H2,1-10H3,(H,33,37)/t20-,22-,23+,24-,31-/m0/s1
InChIKeyDCYIORGMUNFUSU-ITNAAXFCSA-N
MW610.64 g/mol
LogP3.78
Rot. Bonds9

About tert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate

tert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate (PubChem CID 140778342) has the molecular formula C31H47BN4O6Si and a molecular weight of 610.64 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate
PubChem CID140778342
Molecular FormulaC31H47BN4O6Si
Molecular Weight610.64 g/mol
Exact Mass610.34
IUPAC Nametert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate
SMILESCOc1c(C[C@H](NC(=O)Cn2cc([Si](C)(C)C)nn2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C31H47BN4O6Si/c1-29(2,3)40-28(38)21-13-11-12-19(27(21)39-7)14-24(33-25(37)17-36-18-26(34-35-36)43(8,9)10)32-41-23-16-20-15-22(30(20,4)5)31(23,6)42-32/h11-13,18,20,22-24H,14-17H2,1-10H3,(H,33,37)/t20-,22-,23+,24-,31-/m0/s1
InChIKeyDCYIORGMUNFUSU-ITNAAXFCSA-N
XLogP3.78
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.64
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-yl)acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
CID 140778407
tert-butyl 3-[2-[[2-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]acetyl]amino]-2-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
CID 145273937
tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
CID 140739773
tert-butyl 3-[2-[3-(dimethylsulfamoyl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
CID 140739657
tert-butyl 2-methoxy-3-[2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
CID 90461435
tert-butyl 2-methoxy-3-[(2R)-4-oxo-4-(1-propyltriazol-4-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]benzoate
CID 162255696
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
tert-butyl 2-methoxy-3-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
CID 90461330
tert-butyl 2-methoxy-3-[2-[[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
CID 90457315
tert-butyl 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
CID 90218898
tert-butyl 4-[1-amino-2-[[(1R)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-2,3-dichlorobenzoate
CID 156746722
tert-butyl 3-[(2R)-2-[[2-amino-2-(2-chloro-3,4-dimethoxyphenyl)acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
CID 151959894

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate?
The IUPAC name of tert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate (CID 140778342) is tert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate.
What is the SMILES notation for tert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate?
The canonical SMILES for tert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate is COc1c(C[C@H](NC(=O)Cn2cc([Si](C)(C)C)nn2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate?
The InChIKey is DCYIORGMUNFUSU-ITNAAXFCSA-N. The full InChI is InChI=1S/C31H47BN4O6Si/c1-29(2,3)40-28(38)21-13-11-12-19(27(21)39-7)14-24(33-25(37)17-36-18-26(34-35-36)43(8,9)10)32-41-23-16-20-15-22(30(20,4)5)31(23,6)42-32/h11-13,18,20,22-24H,14-17H2,1-10H3,(H,33,37)/t20-,22-,23+,24-,31-/m0/s1.
What are the key properties of tert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate?
tert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate has a molecular weight of 610.64 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-2-[[2-(4-trimethylsilyltriazol-1-yl)acetyl]amino]ethyl]benzoate is sourced from PubChem (CID 140778342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).