methyl 2-amino-3-bis(4-chlorophenoxy)boranyloxypropanoate

C16H16BCl2NO5 — CID 67074575

IUPACmethyl 2-amino-3-bis(4-chlorophenoxy)boranyloxypropanoate
SMILESCOC(=O)C(N)COB(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H16BCl2NO5/c1-22-16(21)15(20)10-23-17(24-13-6-2-11(18)3-7-13)25-14-8-4-12(19)5-9-14/h2-9,15H,10,20H2,1H3
InChIKeyQRJNYYFTYUTJMX-UHFFFAOYSA-N
MW384.02 g/mol
LogP2.95
Rot. Bonds8

About methyl 2-amino-3-bis(4-chlorophenoxy)boranyloxypropanoate

methyl 2-amino-3-bis(4-chlorophenoxy)boranyloxypropanoate (PubChem CID 67074575) has the molecular formula C16H16BCl2NO5 and a molecular weight of 384.02 g/mol. Its IUPAC name is methyl 2-amino-3-bis(4-chlorophenoxy)boranyloxypropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-bis(4-chlorophenoxy)boranyloxypropanoate
PubChem CID67074575
Molecular FormulaC16H16BCl2NO5
Molecular Weight384.02 g/mol
Exact Mass383.05
IUPAC Namemethyl 2-amino-3-bis(4-chlorophenoxy)boranyloxypropanoate
SMILESCOC(=O)C(N)COB(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H16BCl2NO5/c1-22-16(21)15(20)10-23-17(24-13-6-2-11(18)3-7-13)25-14-8-4-12(19)5-9-14/h2-9,15H,10,20H2,1H3
InChIKeyQRJNYYFTYUTJMX-UHFFFAOYSA-N
XLogP2.95
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.02
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-3-(4-chlorophenoxy)propanoate
CID 99737689
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl 2-amino-3-(2,5-dichlorophenoxy)propanoate
CID 116820903
methyl 2-amino-3-(3-chlorophenoxy)propanoate
CID 86263202
methyl 2-(4-chlorophenoxy)pentanoate
CID 15744144
methyl 2-amino-3-(2-chlorophenoxy)propanoate
CID 86263203
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
methyl (2S)-2-amino-3-methoxypropanoate
CID 11182627
methyl 3-amino-4-bis(4-chlorophenyl)boranyloxybutanoate
CID 71194996
methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
CID 171935110

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-bis(4-chlorophenoxy)boranyloxypropanoate?
The IUPAC name of methyl 2-amino-3-bis(4-chlorophenoxy)boranyloxypropanoate (CID 67074575) is methyl 2-amino-3-bis(4-chlorophenoxy)boranyloxypropanoate.
What is the SMILES notation for methyl 2-amino-3-bis(4-chlorophenoxy)boranyloxypropanoate?
The canonical SMILES for methyl 2-amino-3-bis(4-chlorophenoxy)boranyloxypropanoate is COC(=O)C(N)COB(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-amino-3-bis(4-chlorophenoxy)boranyloxypropanoate?
The InChIKey is QRJNYYFTYUTJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BCl2NO5/c1-22-16(21)15(20)10-23-17(24-13-6-2-11(18)3-7-13)25-14-8-4-12(19)5-9-14/h2-9,15H,10,20H2,1H3.
What are the key properties of methyl 2-amino-3-bis(4-chlorophenoxy)boranyloxypropanoate?
methyl 2-amino-3-bis(4-chlorophenoxy)boranyloxypropanoate has a molecular weight of 384.02 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-bis(4-chlorophenoxy)boranyloxypropanoate is sourced from PubChem (CID 67074575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).