tert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate

C34H45BN2O7 — CID 87449903

IUPACtert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
SMILESCOc1c(C[C@H](NC(=O)C(C)=NOCc2ccccc2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C34H45BN2O7/c1-21(37-41-20-22-13-10-9-11-14-22)30(38)36-28(35-43-27-19-24-18-26(33(24,5)6)34(27,7)44-35)17-23-15-12-16-25(29(23)40-8)31(39)42-32(2,3)4/h9-16,24,26-28H,17-20H2,1-8H3,(H,36,38)/t24?,26?,27?,28-,34?/m0/s1
InChIKeyBQNIBSJSEVWFKX-GUGALFTBSA-N
MW604.55 g/mol
LogP5.54
Rot. Bonds10

About tert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate

tert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (PubChem CID 87449903) has the molecular formula C34H45BN2O7 and a molecular weight of 604.55 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
PubChem CID87449903
Molecular FormulaC34H45BN2O7
Molecular Weight604.55 g/mol
Exact Mass604.33
IUPAC Nametert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
SMILESCOc1c(C[C@H](NC(=O)C(C)=NOCc2ccccc2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C34H45BN2O7/c1-21(37-41-20-22-13-10-9-11-14-22)30(38)36-28(35-43-27-19-24-18-26(33(24,5)6)34(27,7)44-35)17-23-15-12-16-25(29(23)40-8)31(39)42-32(2,3)4/h9-16,24,26-28H,17-20H2,1-8H3,(H,36,38)/t24?,26?,27?,28-,34?/m0/s1
InChIKeyBQNIBSJSEVWFKX-GUGALFTBSA-N
XLogP5.54
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.55
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?
The IUPAC name of tert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (CID 87449903) is tert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate.
What is the SMILES notation for tert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?
The canonical SMILES for tert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate is COc1c(C[C@H](NC(=O)C(C)=NOCc2ccccc2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?
The InChIKey is BQNIBSJSEVWFKX-GUGALFTBSA-N. The full InChI is InChI=1S/C34H45BN2O7/c1-21(37-41-20-22-13-10-9-11-14-22)30(38)36-28(35-43-27-19-24-18-26(33(24,5)6)34(27,7)44-35)17-23-15-12-16-25(29(23)40-8)31(39)42-32(2,3)4/h9-16,24,26-28H,17-20H2,1-8H3,(H,36,38)/t24?,26?,27?,28-,34?/m0/s1.
What are the key properties of tert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?
tert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate has a molecular weight of 604.55 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-3-[(2R)-2-(2-phenylmethoxyiminopropanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate is sourced from PubChem (CID 87449903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).