methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate

C12H15ClO3 — CID 134934579

IUPACmethyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate
SMILESCOC(=O)C[C@@H](Cl)[C@H](O)Cc1ccccc1
InChIInChI=1S/C12H15ClO3/c1-16-12(15)8-10(13)11(14)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3/t10-,11-/m1/s1
InChIKeyFXMJVJBVBDADTH-GHMZBOCLSA-N
MW242.70 g/mol
LogP1.76
Rot. Bonds5

About methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate

methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate (PubChem CID 134934579) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate
PubChem CID134934579
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Namemethyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate
SMILESCOC(=O)C[C@@H](Cl)[C@H](O)Cc1ccccc1
InChIInChI=1S/C12H15ClO3/c1-16-12(15)8-10(13)11(14)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3/t10-,11-/m1/s1
InChIKeyFXMJVJBVBDADTH-GHMZBOCLSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 51.76
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 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979
methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate
CID 57115964
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
methyl 3-benzyl-5-methyl-4-methylidenehexanoate
CID 157247703
methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate
CID 129363626

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate?
The IUPAC name of methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate (CID 134934579) is methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate.
What is the SMILES notation for methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate?
The canonical SMILES for methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate is COC(=O)C[C@@H](Cl)[C@H](O)Cc1ccccc1.
What is the InChIKey of methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate?
The InChIKey is FXMJVJBVBDADTH-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-16-12(15)8-10(13)11(14)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3/t10-,11-/m1/s1.
What are the key properties of methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate?
methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate has a molecular weight of 242.70 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate is sourced from PubChem (CID 134934579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).