2-amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid

C20H29BF2N2O4 — CID 71554628

IUPAC2-amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H29BF2N2O4/c22-17-6-3-13(9-18(17)23)12-25-15-4-5-16(25)11-14(10-15)20(24,19(26)27)7-1-2-8-21(28)29/h3,6,9,14-16,28-29H,1-2,4-5,7-8,10-12,24H2,(H,26,27)
InChIKeyARDWWKALWVMWKW-UHFFFAOYSA-N
MW410.27 g/mol
LogP2.13
Rot. Bonds9

About 2-amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid

2-amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid (PubChem CID 71554628) has the molecular formula C20H29BF2N2O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is 2-amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid
PubChem CID71554628
Molecular FormulaC20H29BF2N2O4
Molecular Weight410.27 g/mol
Exact Mass410.22
IUPAC Name2-amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H29BF2N2O4/c22-17-6-3-13(9-18(17)23)12-25-15-4-5-16(25)11-14(10-15)20(24,19(26)27)7-1-2-8-21(28)29/h3,6,9,14-16,28-29H,1-2,4-5,7-8,10-12,24H2,(H,26,27)
InChIKeyARDWWKALWVMWKW-UHFFFAOYSA-N
XLogP2.13
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid (CID 71554628) is 2-amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid?
The InChIKey is ARDWWKALWVMWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BF2N2O4/c22-17-6-3-13(9-18(17)23)12-25-15-4-5-16(25)11-14(10-15)20(24,19(26)27)7-1-2-8-21(28)29/h3,6,9,14-16,28-29H,1-2,4-5,7-8,10-12,24H2,(H,26,27).
What are the key properties of 2-amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid?
2-amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid has a molecular weight of 410.27 g/mol, XLogP of 2.13, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid is sourced from PubChem (CID 71554628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).