[1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-3-ethoxy-3-oxopropyl]boronic acid

C19H23BClF3N4O7 — CID 53345963

IUPAC[1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-3-ethoxy-3-oxopropyl]boronic acid
SMILESCCOC(=O)CC(NC(=O)C1CCN1C(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(F)(F)F)B(O)O
InChIInChI=1S/C19H23BClF3N4O7/c1-2-35-14(29)8-13(20(33)34)26-17(31)12-5-6-28(12)18(32)15(19(22,23)24)27-16(30)9-3-4-11(25)10(21)7-9/h3-4,7,12-13,15,33-34H,2,5-6,8,25H2,1H3,(H,26,31)(H,27,30)
InChIKeyGQIBXIDSWMKBMH-UHFFFAOYSA-N
MW522.67 g/mol
LogP-0.37
Rot. Bonds9

About [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-3-ethoxy-3-oxopropyl]boronic acid

[1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-3-ethoxy-3-oxopropyl]boronic acid (PubChem CID 53345963) has the molecular formula C19H23BClF3N4O7 and a molecular weight of 522.67 g/mol. Its IUPAC name is [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-3-ethoxy-3-oxopropyl]boronic acid.

Molecular Properties

Compound Name[1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-3-ethoxy-3-oxopropyl]boronic acid
PubChem CID53345963
Molecular FormulaC19H23BClF3N4O7
Molecular Weight522.67 g/mol
Exact Mass522.13
IUPAC Name[1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-3-ethoxy-3-oxopropyl]boronic acid
SMILESCCOC(=O)CC(NC(=O)C1CCN1C(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(F)(F)F)B(O)O
InChIInChI=1S/C19H23BClF3N4O7/c1-2-35-14(29)8-13(20(33)34)26-17(31)12-5-6-28(12)18(32)15(19(22,23)24)27-16(30)9-3-4-11(25)10(21)7-9/h3-4,7,12-13,15,33-34H,2,5-6,8,25H2,1H3,(H,26,31)(H,27,30)
InChIKeyGQIBXIDSWMKBMH-UHFFFAOYSA-N
XLogP-0.37
TPSA171.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-3-ethoxy-3-oxopropyl]boronic acid?
The IUPAC name of [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-3-ethoxy-3-oxopropyl]boronic acid (CID 53345963) is [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-3-ethoxy-3-oxopropyl]boronic acid.
What is the SMILES notation for [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-3-ethoxy-3-oxopropyl]boronic acid?
The canonical SMILES for [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-3-ethoxy-3-oxopropyl]boronic acid is CCOC(=O)CC(NC(=O)C1CCN1C(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(F)(F)F)B(O)O.
What is the InChIKey of [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-3-ethoxy-3-oxopropyl]boronic acid?
The InChIKey is GQIBXIDSWMKBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BClF3N4O7/c1-2-35-14(29)8-13(20(33)34)26-17(31)12-5-6-28(12)18(32)15(19(22,23)24)27-16(30)9-3-4-11(25)10(21)7-9/h3-4,7,12-13,15,33-34H,2,5-6,8,25H2,1H3,(H,26,31)(H,27,30).
What are the key properties of [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-3-ethoxy-3-oxopropyl]boronic acid?
[1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-3-ethoxy-3-oxopropyl]boronic acid has a molecular weight of 522.67 g/mol, XLogP of -0.37, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-3-ethoxy-3-oxopropyl]boronic acid is sourced from PubChem (CID 53345963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).