methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate

C12H14Cl2O3 — CID 12034293

IUPACmethyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate
SMILESCOC(=O)C(Cl)(Cl)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C12H14Cl2O3/c1-17-11(16)12(13,14)10(15)8-7-9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3/t10-/m0/s1
InChIKeyBWFOYWSOJIUORL-JTQLQIEISA-N
MW277.15 g/mol
LogP2.33
Rot. Bonds5

About methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate

methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate (PubChem CID 12034293) has the molecular formula C12H14Cl2O3 and a molecular weight of 277.15 g/mol. Its IUPAC name is methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate
PubChem CID12034293
Molecular FormulaC12H14Cl2O3
Molecular Weight277.15 g/mol
Exact Mass276.03
IUPAC Namemethyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate
SMILESCOC(=O)C(Cl)(Cl)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C12H14Cl2O3/c1-17-11(16)12(13,14)10(15)8-7-9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3/t10-/m0/s1
InChIKeyBWFOYWSOJIUORL-JTQLQIEISA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate
CID 101412852
methyl (3S)-2,2-dichloro-3-hydroxyhexanoate
CID 12034294
methyl 2-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate
CID 114926078
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
(3R)-4,4-dimethyl-1-phenylpentan-3-ol
CID 53244616
dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
CID 23661395
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate
CID 100984797
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate
CID 15889730
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate?
The IUPAC name of methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate (CID 12034293) is methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate.
What is the SMILES notation for methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate?
The canonical SMILES for methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate is COC(=O)C(Cl)(Cl)[C@@H](O)CCc1ccccc1.
What is the InChIKey of methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate?
The InChIKey is BWFOYWSOJIUORL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14Cl2O3/c1-17-11(16)12(13,14)10(15)8-7-9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate?
methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate has a molecular weight of 277.15 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate is sourced from PubChem (CID 12034293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).