(2R)-4-(6-bromo-13-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-1-[hydroxy(methyl)boranyl]piperazine-2-carboxylic acid

C21H23BBrClN2O3 — CID 59042592

IUPAC(2R)-4-(6-bromo-13-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-1-[hydroxy(methyl)boranyl]piperazine-2-carboxylic acid
SMILESCB(O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)ccc32)C[C@@H]1C(=O)O
InChIInChI=1S/C21H23BBrClN2O3/c1-22(29)26-9-8-25(12-19(26)21(27)28)20-17-6-4-15(23)10-13(17)2-3-14-11-16(24)5-7-18(14)20/h4-7,10-11,19-20,29H,2-3,8-9,12H2,1H3,(H,27,28)/t19-,20?/m1/s1
InChIKeyMPRAXGKLSLISLF-FIWHBWSRSA-N
MW477.60 g/mol
LogP3.47
Rot. Bonds3

About (2R)-4-(6-bromo-13-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-1-[hydroxy(methyl)boranyl]piperazine-2-carboxylic acid

(2R)-4-(6-bromo-13-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-1-[hydroxy(methyl)boranyl]piperazine-2-carboxylic acid (PubChem CID 59042592) has the molecular formula C21H23BBrClN2O3 and a molecular weight of 477.60 g/mol. Its IUPAC name is (2R)-4-(6-bromo-13-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-1-[hydroxy(methyl)boranyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-(6-bromo-13-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-1-[hydroxy(methyl)boranyl]piperazine-2-carboxylic acid
PubChem CID59042592
Molecular FormulaC21H23BBrClN2O3
Molecular Weight477.60 g/mol
Exact Mass476.07
IUPAC Name(2R)-4-(6-bromo-13-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-1-[hydroxy(methyl)boranyl]piperazine-2-carboxylic acid
SMILESCB(O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)ccc32)C[C@@H]1C(=O)O
InChIInChI=1S/C21H23BBrClN2O3/c1-22(29)26-9-8-25(12-19(26)21(27)28)20-17-6-4-15(23)10-13(17)2-3-14-11-16(24)5-7-18(14)20/h4-7,10-11,19-20,29H,2-3,8-9,12H2,1H3,(H,27,28)/t19-,20?/m1/s1
InChIKeyMPRAXGKLSLISLF-FIWHBWSRSA-N
XLogP3.47
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(6-bromo-13-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-1-[hydroxy(methyl)boranyl]piperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-(6-bromo-13-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-1-[hydroxy(methyl)boranyl]piperazine-2-carboxylic acid (CID 59042592) is (2R)-4-(6-bromo-13-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-1-[hydroxy(methyl)boranyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-(6-bromo-13-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-1-[hydroxy(methyl)boranyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-(6-bromo-13-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-1-[hydroxy(methyl)boranyl]piperazine-2-carboxylic acid is CB(O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)ccc32)C[C@@H]1C(=O)O.
What is the InChIKey of (2R)-4-(6-bromo-13-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-1-[hydroxy(methyl)boranyl]piperazine-2-carboxylic acid?
The InChIKey is MPRAXGKLSLISLF-FIWHBWSRSA-N. The full InChI is InChI=1S/C21H23BBrClN2O3/c1-22(29)26-9-8-25(12-19(26)21(27)28)20-17-6-4-15(23)10-13(17)2-3-14-11-16(24)5-7-18(14)20/h4-7,10-11,19-20,29H,2-3,8-9,12H2,1H3,(H,27,28)/t19-,20?/m1/s1.
What are the key properties of (2R)-4-(6-bromo-13-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-1-[hydroxy(methyl)boranyl]piperazine-2-carboxylic acid?
(2R)-4-(6-bromo-13-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-1-[hydroxy(methyl)boranyl]piperazine-2-carboxylic acid has a molecular weight of 477.60 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(6-bromo-13-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-1-[hydroxy(methyl)boranyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 59042592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).