methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate

C11H14ClNO3 — CID 82347914

IUPACmethyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate
SMILESCOC(=O)CC(N)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO3/c1-16-10(14)6-9(13)11(15)7-2-4-8(12)5-3-7/h2-5,9,11,15H,6,13H2,1H3
InChIKeyITTPALBXDAAUBI-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.26
Rot. Bonds4

About methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate

methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate (PubChem CID 82347914) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate
PubChem CID82347914
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Namemethyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate
SMILESCOC(=O)CC(N)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO3/c1-16-10(14)6-9(13)11(15)7-2-4-8(12)5-3-7/h2-5,9,11,15H,6,13H2,1H3
InChIKeyITTPALBXDAAUBI-UHFFFAOYSA-N
XLogP1.26
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate
CID 82348360
methyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate
CID 82348721
methyl 3-amino-4-hydroxy-4-(4-propylphenyl)butanoate
CID 82349375
methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate
CID 82348525
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385
methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate
CID 82347944
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
CID 82348833
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate?
The IUPAC name of methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate (CID 82347914) is methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate.
What is the SMILES notation for methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate?
The canonical SMILES for methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate is COC(=O)CC(N)C(O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate?
The InChIKey is ITTPALBXDAAUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-16-10(14)6-9(13)11(15)7-2-4-8(12)5-3-7/h2-5,9,11,15H,6,13H2,1H3.
What are the key properties of methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate?
methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate has a molecular weight of 243.69 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate is sourced from PubChem (CID 82347914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).