[4-[1-[4-(4-amino-3-chlorophenyl)-4-oxo-2-(trifluoromethyl)butanoyl]azetidin-2-yl]-2-isocyano-4-oxobutyl]boronic acid

C19H20BClF3N3O5 — CID 160941044

IUPAC[4-[1-[4-(4-amino-3-chlorophenyl)-4-oxo-2-(trifluoromethyl)butanoyl]azetidin-2-yl]-2-isocyano-4-oxobutyl]boronic acid
SMILES[C-]#[N+]C(CB(O)O)CC(=O)C1CCN1C(=O)C(CC(=O)c1ccc(N)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H20BClF3N3O5/c1-26-11(9-20(31)32)7-17(29)15-4-5-27(15)18(30)12(19(22,23)24)8-16(28)10-2-3-14(25)13(21)6-10/h2-3,6,11-12,15,31-32H,4-5,7-9,25H2
InChIKeyAPNTYFPEDWFWFB-UHFFFAOYSA-N
MW473.64 g/mol
LogP1.99
Rot. Bonds9

About [4-[1-[4-(4-amino-3-chlorophenyl)-4-oxo-2-(trifluoromethyl)butanoyl]azetidin-2-yl]-2-isocyano-4-oxobutyl]boronic acid

[4-[1-[4-(4-amino-3-chlorophenyl)-4-oxo-2-(trifluoromethyl)butanoyl]azetidin-2-yl]-2-isocyano-4-oxobutyl]boronic acid (PubChem CID 160941044) has the molecular formula C19H20BClF3N3O5 and a molecular weight of 473.64 g/mol. Its IUPAC name is [4-[1-[4-(4-amino-3-chlorophenyl)-4-oxo-2-(trifluoromethyl)butanoyl]azetidin-2-yl]-2-isocyano-4-oxobutyl]boronic acid.

Molecular Properties

Compound Name[4-[1-[4-(4-amino-3-chlorophenyl)-4-oxo-2-(trifluoromethyl)butanoyl]azetidin-2-yl]-2-isocyano-4-oxobutyl]boronic acid
PubChem CID160941044
Molecular FormulaC19H20BClF3N3O5
Molecular Weight473.64 g/mol
Exact Mass473.11
IUPAC Name[4-[1-[4-(4-amino-3-chlorophenyl)-4-oxo-2-(trifluoromethyl)butanoyl]azetidin-2-yl]-2-isocyano-4-oxobutyl]boronic acid
SMILES[C-]#[N+]C(CB(O)O)CC(=O)C1CCN1C(=O)C(CC(=O)c1ccc(N)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H20BClF3N3O5/c1-26-11(9-20(31)32)7-17(29)15-4-5-27(15)18(30)12(19(22,23)24)8-16(28)10-2-3-14(25)13(21)6-10/h2-3,6,11-12,15,31-32H,4-5,7-9,25H2
InChIKeyAPNTYFPEDWFWFB-UHFFFAOYSA-N
XLogP1.99
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(4-amino-3-chlorophenyl)-4-oxo-2-(trifluoromethyl)butanoyl]azetidin-2-yl]-2-isocyano-4-oxobutyl]boronic acid?
The IUPAC name of [4-[1-[4-(4-amino-3-chlorophenyl)-4-oxo-2-(trifluoromethyl)butanoyl]azetidin-2-yl]-2-isocyano-4-oxobutyl]boronic acid (CID 160941044) is [4-[1-[4-(4-amino-3-chlorophenyl)-4-oxo-2-(trifluoromethyl)butanoyl]azetidin-2-yl]-2-isocyano-4-oxobutyl]boronic acid.
What is the SMILES notation for [4-[1-[4-(4-amino-3-chlorophenyl)-4-oxo-2-(trifluoromethyl)butanoyl]azetidin-2-yl]-2-isocyano-4-oxobutyl]boronic acid?
The canonical SMILES for [4-[1-[4-(4-amino-3-chlorophenyl)-4-oxo-2-(trifluoromethyl)butanoyl]azetidin-2-yl]-2-isocyano-4-oxobutyl]boronic acid is [C-]#[N+]C(CB(O)O)CC(=O)C1CCN1C(=O)C(CC(=O)c1ccc(N)c(Cl)c1)C(F)(F)F.
What is the InChIKey of [4-[1-[4-(4-amino-3-chlorophenyl)-4-oxo-2-(trifluoromethyl)butanoyl]azetidin-2-yl]-2-isocyano-4-oxobutyl]boronic acid?
The InChIKey is APNTYFPEDWFWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BClF3N3O5/c1-26-11(9-20(31)32)7-17(29)15-4-5-27(15)18(30)12(19(22,23)24)8-16(28)10-2-3-14(25)13(21)6-10/h2-3,6,11-12,15,31-32H,4-5,7-9,25H2.
What are the key properties of [4-[1-[4-(4-amino-3-chlorophenyl)-4-oxo-2-(trifluoromethyl)butanoyl]azetidin-2-yl]-2-isocyano-4-oxobutyl]boronic acid?
[4-[1-[4-(4-amino-3-chlorophenyl)-4-oxo-2-(trifluoromethyl)butanoyl]azetidin-2-yl]-2-isocyano-4-oxobutyl]boronic acid has a molecular weight of 473.64 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(4-amino-3-chlorophenyl)-4-oxo-2-(trifluoromethyl)butanoyl]azetidin-2-yl]-2-isocyano-4-oxobutyl]boronic acid is sourced from PubChem (CID 160941044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).