tert-butyl 3-[2-[[2-amino-2-(3-methoxy-4-methylphenyl)acetyl]amino]-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-hydroxybenzoate

C33H44BFN2O7 — CID 156746362

IUPACtert-butyl 3-[2-[[2-amino-2-(3-methoxy-4-methylphenyl)acetyl]amino]-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-hydroxybenzoate
SMILESCOc1cc(C(N)C(=O)NC(Cc2ccc(F)c(C(=O)OC(C)(C)C)c2O)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)ccc1C
InChIInChI=1S/C33H44BFN2O7/c1-17-9-10-18(13-22(17)41-8)27(36)29(39)37-25(34-43-24-16-20-15-23(32(20,5)6)33(24,7)44-34)14-19-11-12-21(35)26(28(19)38)30(40)42-31(2,3)4/h9-13,20,23-25,27,38H,14-16,36H2,1-8H3,(H,37,39)/t20?,23?,24?,25?,27?,33-/m0/s1
InChIKeyJOMIPSMCFLMSSF-XYGMLRGQSA-N
MW610.53 g/mol
LogP4.80
Rot. Bonds8

About tert-butyl 3-[2-[[2-amino-2-(3-methoxy-4-methylphenyl)acetyl]amino]-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-hydroxybenzoate

tert-butyl 3-[2-[[2-amino-2-(3-methoxy-4-methylphenyl)acetyl]amino]-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-hydroxybenzoate (PubChem CID 156746362) has the molecular formula C33H44BFN2O7 and a molecular weight of 610.53 g/mol. Its IUPAC name is tert-butyl 3-[2-[[2-amino-2-(3-methoxy-4-methylphenyl)acetyl]amino]-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-hydroxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[2-amino-2-(3-methoxy-4-methylphenyl)acetyl]amino]-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-hydroxybenzoate
PubChem CID156746362
Molecular FormulaC33H44BFN2O7
Molecular Weight610.53 g/mol
Exact Mass610.32
IUPAC Nametert-butyl 3-[2-[[2-amino-2-(3-methoxy-4-methylphenyl)acetyl]amino]-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-hydroxybenzoate
SMILESCOc1cc(C(N)C(=O)NC(Cc2ccc(F)c(C(=O)OC(C)(C)C)c2O)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)ccc1C
InChIInChI=1S/C33H44BFN2O7/c1-17-9-10-18(13-22(17)41-8)27(36)29(39)37-25(34-43-24-16-20-15-23(32(20,5)6)33(24,7)44-34)14-19-11-12-21(35)26(28(19)38)30(40)42-31(2,3)4/h9-13,20,23-25,27,38H,14-16,36H2,1-8H3,(H,37,39)/t20?,23?,24?,25?,27?,33-/m0/s1
InChIKeyJOMIPSMCFLMSSF-XYGMLRGQSA-N
XLogP4.80
TPSA129.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.53
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[[2-amino-2-(3-methoxy-4-methylphenyl)acetyl]amino]-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-hydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[2-amino-2-(3-methoxy-4-methylphenyl)acetyl]amino]-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-hydroxybenzoate?
The IUPAC name of tert-butyl 3-[2-[[2-amino-2-(3-methoxy-4-methylphenyl)acetyl]amino]-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-hydroxybenzoate (CID 156746362) is tert-butyl 3-[2-[[2-amino-2-(3-methoxy-4-methylphenyl)acetyl]amino]-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-hydroxybenzoate.
What is the SMILES notation for tert-butyl 3-[2-[[2-amino-2-(3-methoxy-4-methylphenyl)acetyl]amino]-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-hydroxybenzoate?
The canonical SMILES for tert-butyl 3-[2-[[2-amino-2-(3-methoxy-4-methylphenyl)acetyl]amino]-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-hydroxybenzoate is COc1cc(C(N)C(=O)NC(Cc2ccc(F)c(C(=O)OC(C)(C)C)c2O)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)ccc1C.
What is the InChIKey of tert-butyl 3-[2-[[2-amino-2-(3-methoxy-4-methylphenyl)acetyl]amino]-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-hydroxybenzoate?
The InChIKey is JOMIPSMCFLMSSF-XYGMLRGQSA-N. The full InChI is InChI=1S/C33H44BFN2O7/c1-17-9-10-18(13-22(17)41-8)27(36)29(39)37-25(34-43-24-16-20-15-23(32(20,5)6)33(24,7)44-34)14-19-11-12-21(35)26(28(19)38)30(40)42-31(2,3)4/h9-13,20,23-25,27,38H,14-16,36H2,1-8H3,(H,37,39)/t20?,23?,24?,25?,27?,33-/m0/s1.
What are the key properties of tert-butyl 3-[2-[[2-amino-2-(3-methoxy-4-methylphenyl)acetyl]amino]-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-hydroxybenzoate?
tert-butyl 3-[2-[[2-amino-2-(3-methoxy-4-methylphenyl)acetyl]amino]-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-hydroxybenzoate has a molecular weight of 610.53 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[2-amino-2-(3-methoxy-4-methylphenyl)acetyl]amino]-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-hydroxybenzoate is sourced from PubChem (CID 156746362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).