methyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate

C17H18BCl2NO3 — CID 71194996

IUPACmethyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate
SMILESCOC(=O)CC(N)COB(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H18BCl2NO3/c1-23-17(22)10-16(21)11-24-18(12-2-6-14(19)7-3-12)13-4-8-15(20)9-5-13/h2-9,16H,10-11,21H2,1H3
InChIKeyJTDFXFYPIMORJA-UHFFFAOYSA-N
MW366.05 g/mol
LogP2.01
Rot. Bonds7

About methyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate

methyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate (PubChem CID 71194996) has the molecular formula C17H18BCl2NO3 and a molecular weight of 366.05 g/mol. Its IUPAC name is methyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate
PubChem CID71194996
Molecular FormulaC17H18BCl2NO3
Molecular Weight366.05 g/mol
Exact Mass365.08
IUPAC Namemethyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate
SMILESCOC(=O)CC(N)COB(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H18BCl2NO3/c1-23-17(22)10-16(21)11-24-18(12-2-6-14(19)7-3-12)13-4-8-15(20)9-5-13/h2-9,16H,10-11,21H2,1H3
InChIKeyJTDFXFYPIMORJA-UHFFFAOYSA-N
XLogP2.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.05
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate
CID 82347914
methyl (3S)-3-amino-4-methoxybutanoate
CID 53259996
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
methyl 3-chloro-4-(4-chlorophenyl)butanoate
CID 82352044
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
methyl 3-amino-4-(2-chlorophenyl)butanoate
CID 168922747
acetic acid;methyl (3S)-3-amino-4-methoxybutanoate
CID 53259995
methyl 3-amino-4-ethoxybutanoate
CID 116821263
methyl 3-amino-4-propan-2-yloxybutanoate
CID 116821262
methyl 3-amino-4-(2,3,6-trimethylphenoxy)butanoate
CID 116821296
methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride
CID 67998622
methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate
CID 68773139

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate?
The IUPAC name of methyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate (CID 71194996) is methyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate.
What is the SMILES notation for methyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate?
The canonical SMILES for methyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate is COC(=O)CC(N)COB(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate?
The InChIKey is JTDFXFYPIMORJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BCl2NO3/c1-23-17(22)10-16(21)11-24-18(12-2-6-14(19)7-3-12)13-4-8-15(20)9-5-13/h2-9,16H,10-11,21H2,1H3.
What are the key properties of methyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate?
methyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate has a molecular weight of 366.05 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate is sourced from PubChem (CID 71194996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).