methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate

C11H13Cl2NO2 — CID 68773139

IUPACmethyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate
SMILESCOC(=O)C[C@@H](N)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H13Cl2NO2/c1-16-11(15)6-8(14)4-7-2-3-9(12)10(13)5-7/h2-3,5,8H,4,6,14H2,1H3/t8-/m0/s1
InChIKeyQNKNUCAARQXZPH-QMMMGPOBSA-N
MW262.14 g/mol
LogP2.43
Rot. Bonds4

About methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate

methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate (PubChem CID 68773139) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate
PubChem CID68773139
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Namemethyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate
SMILESCOC(=O)C[C@@H](N)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H13Cl2NO2/c1-16-11(15)6-8(14)4-7-2-3-9(12)10(13)5-7/h2-3,5,8H,4,6,14H2,1H3/t8-/m0/s1
InChIKeyQNKNUCAARQXZPH-QMMMGPOBSA-N
XLogP2.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-amino-5-(3,4-dichlorophenyl)pentanoate
CID 55152924
methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 70879837
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
CID 82351578
methyl 3-amino-4-(2,3-dihydro-1H-inden-5-yl)butanoate
CID 82351473
methyl 3-amino-4-(2-chlorophenyl)butanoate
CID 168922747
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate
CID 82349249
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307074
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
1-(3,4-dichlorophenyl)butan-2-amine;hydrochloride
CID 170888463
methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate
CID 82351441

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate?
The IUPAC name of methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate (CID 68773139) is methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate.
What is the SMILES notation for methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate?
The canonical SMILES for methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate is COC(=O)C[C@@H](N)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate?
The InChIKey is QNKNUCAARQXZPH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13Cl2NO2/c1-16-11(15)6-8(14)4-7-2-3-9(12)10(13)5-7/h2-3,5,8H,4,6,14H2,1H3/t8-/m0/s1.
What are the key properties of methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate?
methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate has a molecular weight of 262.14 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate is sourced from PubChem (CID 68773139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).