methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]butanoate

C23H44BNO5Si — CID 71288625

IUPACmethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]butanoate
SMILESCOC(=O)CC(CNCCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44BNO5Si/c1-21(2,3)31(8,9)29-17(14-20(26)27-7)15-25-11-10-24-28-19-13-16-12-18(22(16,4)5)23(19,6)30-24/h16-19,25H,10-15H2,1-9H3/t16-,17?,18-,19+,23-/m0/s1
InChIKeyAAYFZUDDYNBIBK-VVHFPVQTSA-N
MW453.51 g/mol
LogP4.26
Rot. Bonds9

About methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]butanoate

methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]butanoate (PubChem CID 71288625) has the molecular formula C23H44BNO5Si and a molecular weight of 453.51 g/mol. Its IUPAC name is methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]butanoate
PubChem CID71288625
Molecular FormulaC23H44BNO5Si
Molecular Weight453.51 g/mol
Exact Mass453.31
IUPAC Namemethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]butanoate
SMILESCOC(=O)CC(CNCCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44BNO5Si/c1-21(2,3)31(8,9)29-17(14-20(26)27-7)15-25-11-10-24-28-19-13-16-12-18(22(16,4)5)23(19,6)30-24/h16-19,25H,10-15H2,1-9H3/t16-,17?,18-,19+,23-/m0/s1
InChIKeyAAYFZUDDYNBIBK-VVHFPVQTSA-N
XLogP4.26
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]butanoate?
The IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]butanoate (CID 71288625) is methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]butanoate.
What is the SMILES notation for methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]butanoate?
The canonical SMILES for methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]butanoate is COC(=O)CC(CNCCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]butanoate?
The InChIKey is AAYFZUDDYNBIBK-VVHFPVQTSA-N. The full InChI is InChI=1S/C23H44BNO5Si/c1-21(2,3)31(8,9)29-17(14-20(26)27-7)15-25-11-10-24-28-19-13-16-12-18(22(16,4)5)23(19,6)30-24/h16-19,25H,10-15H2,1-9H3/t16-,17?,18-,19+,23-/m0/s1.
What are the key properties of methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]butanoate?
methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]butanoate has a molecular weight of 453.51 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]butanoate is sourced from PubChem (CID 71288625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).