CID 175054008

C21H24BCl2N2O11 — CID 175054008

IUPAC—
SMILESCC(C)C[C@@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)C(=O)OC(=O)CC(O)(CC(=O)O[B]O)C(=O)O
InChIInChI=1S/C21H24BCl2N2O11/c1-10(2)5-14(26-15(27)9-25-18(30)12-6-11(23)3-4-13(12)24)19(31)36-16(28)7-21(34,20(32)33)8-17(29)37-22-35/h3-4,6,10,14,34-35H,5,7-9H2,1-2H3,(H,25,30)(H,26,27)(H,32,33)/t14-,21?/m1/s1
InChIKeyZZUOIBPHXJXIPO-CKAQCJTGSA-N
MW562.14 g/mol
LogP-0.01
Rot. Bonds13

About CID 175054008

CID 175054008 (PubChem CID 175054008) has the molecular formula C21H24BCl2N2O11 and a molecular weight of 562.14 g/mol.

Molecular Properties

Compound NameCID 175054008
PubChem CID175054008
Molecular FormulaC21H24BCl2N2O11
Molecular Weight562.14 g/mol
Exact Mass561.09
IUPAC Name—
SMILESCC(C)C[C@@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)C(=O)OC(=O)CC(O)(CC(=O)O[B]O)C(=O)O
InChIInChI=1S/C21H24BCl2N2O11/c1-10(2)5-14(26-15(27)9-25-18(30)12-6-11(23)3-4-13(12)24)19(31)36-16(28)7-21(34,20(32)33)8-17(29)37-22-35/h3-4,6,10,14,34-35H,5,7-9H2,1-2H3,(H,25,30)(H,26,27)(H,32,33)/t14-,21?/m1/s1
InChIKeyZZUOIBPHXJXIPO-CKAQCJTGSA-N
XLogP-0.01
TPSA205.63 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.14
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 175054008?
The IUPAC name of CID 175054008 (CID 175054008) is not available.
What is the SMILES notation for CID 175054008?
The canonical SMILES for CID 175054008 is CC(C)C[C@@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)C(=O)OC(=O)CC(O)(CC(=O)O[B]O)C(=O)O.
What is the InChIKey of CID 175054008?
The InChIKey is ZZUOIBPHXJXIPO-CKAQCJTGSA-N. The full InChI is InChI=1S/C21H24BCl2N2O11/c1-10(2)5-14(26-15(27)9-25-18(30)12-6-11(23)3-4-13(12)24)19(31)36-16(28)7-21(34,20(32)33)8-17(29)37-22-35/h3-4,6,10,14,34-35H,5,7-9H2,1-2H3,(H,25,30)(H,26,27)(H,32,33)/t14-,21?/m1/s1.
What are the key properties of CID 175054008?
CID 175054008 has a molecular weight of 562.14 g/mol, XLogP of -0.01, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175054008 is sourced from PubChem (CID 175054008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).