[(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]ethyl]boronic acid

C16H19BCl2N2O4 — CID 140880319

IUPAC[(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]ethyl]boronic acid
SMILESC=CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc(Cl)cc1Cl)B(O)O
InChIInChI=1S/C16H19BCl2N2O4/c1-2-15(22)21-7-3-4-13(21)16(23)20-14(17(24)25)8-10-5-6-11(18)9-12(10)19/h2,5-6,9,13-14,24-25H,1,3-4,7-8H2,(H,20,23)/t13-,14+/m1/s1
InChIKeyXPANRXFSOAUEOX-KGLIPLIRSA-N
MW385.06 g/mol
LogP1.21
Rot. Bonds6

About [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]ethyl]boronic acid

[(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]ethyl]boronic acid (PubChem CID 140880319) has the molecular formula C16H19BCl2N2O4 and a molecular weight of 385.06 g/mol. Its IUPAC name is [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]ethyl]boronic acid
PubChem CID140880319
Molecular FormulaC16H19BCl2N2O4
Molecular Weight385.06 g/mol
Exact Mass384.08
IUPAC Name[(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]ethyl]boronic acid
SMILESC=CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc(Cl)cc1Cl)B(O)O
InChIInChI=1S/C16H19BCl2N2O4/c1-2-15(22)21-7-3-4-13(21)16(23)20-14(17(24)25)8-10-5-6-11(18)9-12(10)19/h2,5-6,9,13-14,24-25H,1,3-4,7-8H2,(H,20,23)/t13-,14+/m1/s1
InChIKeyXPANRXFSOAUEOX-KGLIPLIRSA-N
XLogP1.21
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.06
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]ethyl]boronic acid (CID 140880319) is [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]ethyl]boronic acid is C=CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc(Cl)cc1Cl)B(O)O.
What is the InChIKey of [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]ethyl]boronic acid?
The InChIKey is XPANRXFSOAUEOX-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19BCl2N2O4/c1-2-15(22)21-7-3-4-13(21)16(23)20-14(17(24)25)8-10-5-6-11(18)9-12(10)19/h2,5-6,9,13-14,24-25H,1,3-4,7-8H2,(H,20,23)/t13-,14+/m1/s1.
What are the key properties of [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]ethyl]boronic acid?
[(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]ethyl]boronic acid has a molecular weight of 385.06 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]ethyl]boronic acid is sourced from PubChem (CID 140880319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).