tert-butyl 3-[2-[[2-amino-2-(3,4-dimethoxyphenyl)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-methoxybenzoate

C34H46BFN2O8 — CID 156746428

IUPACtert-butyl 3-[2-[[2-amino-2-(3,4-dimethoxyphenyl)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-methoxybenzoate
SMILESCOc1ccc(C(N)C(=O)NC(Cc2ccc(F)c(C(=O)OC(C)(C)C)c2OC)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)cc1OC
InChIInChI=1S/C34H46BFN2O8/c1-32(2,3)44-31(40)27-21(36)12-10-19(29(27)43-9)15-26(35-45-25-17-20-16-24(33(20,4)5)34(25,6)46-35)38-30(39)28(37)18-11-13-22(41-7)23(14-18)42-8/h10-14,20,24-26,28H,15-17,37H2,1-9H3,(H,38,39)/t20?,24?,25?,26?,28?,34-/m0/s1
InChIKeyJYQBGKHSBLXWBO-KCWCAONJSA-N
MW640.56 g/mol
LogP4.80
Rot. Bonds10

About tert-butyl 3-[2-[[2-amino-2-(3,4-dimethoxyphenyl)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-methoxybenzoate

tert-butyl 3-[2-[[2-amino-2-(3,4-dimethoxyphenyl)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-methoxybenzoate (PubChem CID 156746428) has the molecular formula C34H46BFN2O8 and a molecular weight of 640.56 g/mol. Its IUPAC name is tert-butyl 3-[2-[[2-amino-2-(3,4-dimethoxyphenyl)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-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[2-amino-2-(3,4-dimethoxyphenyl)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-methoxybenzoate
PubChem CID156746428
Molecular FormulaC34H46BFN2O8
Molecular Weight640.56 g/mol
Exact Mass640.33
IUPAC Nametert-butyl 3-[2-[[2-amino-2-(3,4-dimethoxyphenyl)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-methoxybenzoate
SMILESCOc1ccc(C(N)C(=O)NC(Cc2ccc(F)c(C(=O)OC(C)(C)C)c2OC)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)cc1OC
InChIInChI=1S/C34H46BFN2O8/c1-32(2,3)44-31(40)27-21(36)12-10-19(29(27)43-9)15-26(35-45-25-17-20-16-24(33(20,4)5)34(25,6)46-35)38-30(39)28(37)18-11-13-22(41-7)23(14-18)42-8/h10-14,20,24-26,28H,15-17,37H2,1-9H3,(H,38,39)/t20?,24?,25?,26?,28?,34-/m0/s1
InChIKeyJYQBGKHSBLXWBO-KCWCAONJSA-N
XLogP4.80
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[[2-amino-2-(3,4-dimethoxyphenyl)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-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[2-amino-2-(3,4-dimethoxyphenyl)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-methoxybenzoate?
The IUPAC name of tert-butyl 3-[2-[[2-amino-2-(3,4-dimethoxyphenyl)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-methoxybenzoate (CID 156746428) is tert-butyl 3-[2-[[2-amino-2-(3,4-dimethoxyphenyl)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-methoxybenzoate.
What is the SMILES notation for tert-butyl 3-[2-[[2-amino-2-(3,4-dimethoxyphenyl)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-methoxybenzoate?
The canonical SMILES for tert-butyl 3-[2-[[2-amino-2-(3,4-dimethoxyphenyl)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-methoxybenzoate is COc1ccc(C(N)C(=O)NC(Cc2ccc(F)c(C(=O)OC(C)(C)C)c2OC)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)cc1OC.
What is the InChIKey of tert-butyl 3-[2-[[2-amino-2-(3,4-dimethoxyphenyl)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-methoxybenzoate?
The InChIKey is JYQBGKHSBLXWBO-KCWCAONJSA-N. The full InChI is InChI=1S/C34H46BFN2O8/c1-32(2,3)44-31(40)27-21(36)12-10-19(29(27)43-9)15-26(35-45-25-17-20-16-24(33(20,4)5)34(25,6)46-35)38-30(39)28(37)18-11-13-22(41-7)23(14-18)42-8/h10-14,20,24-26,28H,15-17,37H2,1-9H3,(H,38,39)/t20?,24?,25?,26?,28?,34-/m0/s1.
What are the key properties of tert-butyl 3-[2-[[2-amino-2-(3,4-dimethoxyphenyl)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-methoxybenzoate?
tert-butyl 3-[2-[[2-amino-2-(3,4-dimethoxyphenyl)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-methoxybenzoate has a molecular weight of 640.56 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[2-amino-2-(3,4-dimethoxyphenyl)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-methoxybenzoate is sourced from PubChem (CID 156746428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).