[1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

C18H24BClF2N2O4 — CID 161388695

IUPAC[1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)CCC(=O)[C@@H]1CCN1c1c(F)cc(Cl)cc1F)B(O)O
InChIInChI=1S/C18H24BClF2N2O4/c1-10(2)7-16(19(27)28)23-17(26)4-3-15(25)14-5-6-24(14)18-12(21)8-11(20)9-13(18)22/h8-10,14,16,27-28H,3-7H2,1-2H3,(H,23,26)/t14-,16?/m0/s1
InChIKeyVSRMXMBCQYTIOB-LBAUFKAWSA-N
MW416.66 g/mol
LogP2.09
Rot. Bonds9

About [1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

[1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 161388695) has the molecular formula C18H24BClF2N2O4 and a molecular weight of 416.66 g/mol. Its IUPAC name is [1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID161388695
Molecular FormulaC18H24BClF2N2O4
Molecular Weight416.66 g/mol
Exact Mass416.15
IUPAC Name[1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)CCC(=O)[C@@H]1CCN1c1c(F)cc(Cl)cc1F)B(O)O
InChIInChI=1S/C18H24BClF2N2O4/c1-10(2)7-16(19(27)28)23-17(26)4-3-15(25)14-5-6-24(14)18-12(21)8-11(20)9-13(18)22/h8-10,14,16,27-28H,3-7H2,1-2H3,(H,23,26)/t14-,16?/m0/s1
InChIKeyVSRMXMBCQYTIOB-LBAUFKAWSA-N
XLogP2.09
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.66
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (CID 161388695) is [1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is CC(C)CC(NC(=O)CCC(=O)[C@@H]1CCN1c1c(F)cc(Cl)cc1F)B(O)O.
What is the InChIKey of [1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is VSRMXMBCQYTIOB-LBAUFKAWSA-N. The full InChI is InChI=1S/C18H24BClF2N2O4/c1-10(2)7-16(19(27)28)23-17(26)4-3-15(25)14-5-6-24(14)18-12(21)8-11(20)9-13(18)22/h8-10,14,16,27-28H,3-7H2,1-2H3,(H,23,26)/t14-,16?/m0/s1.
What are the key properties of [1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
[1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 416.66 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 161388695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).