methyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate;hydrochloride

C11H12Cl3NO3 — CID 20640799

IUPACmethyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate;hydrochloride
SMILESCOC(=O)[C@H](N)CC(=O)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C11H11Cl2NO3.ClH/c1-17-11(16)9(14)5-10(15)6-2-3-7(12)8(13)4-6;/h2-4,9H,5,14H2,1H3;1H/t9-;/m1./s1
InChIKeyHSOIWCULNXJLEI-SBSPUUFOSA-N
MW312.58 g/mol
LogP2.49
Rot. Bonds4

About methyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate;hydrochloride

methyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate;hydrochloride (PubChem CID 20640799) has the molecular formula C11H12Cl3NO3 and a molecular weight of 312.58 g/mol. Its IUPAC name is methyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate;hydrochloride
PubChem CID20640799
Molecular FormulaC11H12Cl3NO3
Molecular Weight312.58 g/mol
Exact Mass310.99
IUPAC Namemethyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate;hydrochloride
SMILESCOC(=O)[C@H](N)CC(=O)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C11H11Cl2NO3.ClH/c1-17-11(16)9(14)5-10(15)6-2-3-7(12)8(13)4-6;/h2-4,9H,5,14H2,1H3;1H/t9-;/m1./s1
InChIKeyHSOIWCULNXJLEI-SBSPUUFOSA-N
XLogP2.49
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.58
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate;hydrochloride?
The IUPAC name of methyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate;hydrochloride (CID 20640799) is methyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate;hydrochloride.
What is the SMILES notation for methyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate;hydrochloride?
The canonical SMILES for methyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate;hydrochloride is COC(=O)[C@H](N)CC(=O)c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of methyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate;hydrochloride?
The InChIKey is HSOIWCULNXJLEI-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H11Cl2NO3.ClH/c1-17-11(16)9(14)5-10(15)6-2-3-7(12)8(13)4-6;/h2-4,9H,5,14H2,1H3;1H/t9-;/m1./s1.
What are the key properties of methyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate;hydrochloride?
methyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate;hydrochloride has a molecular weight of 312.58 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate;hydrochloride is sourced from PubChem (CID 20640799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).