[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate

C17H17ClO3 — CID 132545869

IUPAC[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate
SMILESO=C(OC[C@](Cl)(CO)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H17ClO3/c18-17(12-19,11-14-7-3-1-4-8-14)13-21-16(20)15-9-5-2-6-10-15/h1-10,19H,11-13H2/t17-/m1/s1
InChIKeySWIVSDOBPXNJJG-QGZVFWFLSA-N
MW304.77 g/mol
LogP3.06
Rot. Bonds6

About [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate

[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate (PubChem CID 132545869) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate
PubChem CID132545869
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate
SMILESO=C(OC[C@](Cl)(CO)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H17ClO3/c18-17(12-19,11-14-7-3-1-4-8-14)13-21-16(20)15-9-5-2-6-10-15/h1-10,19H,11-13H2/t17-/m1/s1
InChIKeySWIVSDOBPXNJJG-QGZVFWFLSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 53.06
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

[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate
CID 132545871
2,2,2-trihydroxyethyl benzoate
CID 150026963
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
benzyl benzoate
CID 2345
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
potassium hydroxymethyl benzoate
CID 22993318
[(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate
CID 24865317
(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol
CID 157479267
[2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate
CID 10705042
benzoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 67584287
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
[2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate
CID 74437438

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate?
The IUPAC name of [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate (CID 132545869) is [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate.
What is the SMILES notation for [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate?
The canonical SMILES for [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate is O=C(OC[C@](Cl)(CO)Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate?
The InChIKey is SWIVSDOBPXNJJG-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H17ClO3/c18-17(12-19,11-14-7-3-1-4-8-14)13-21-16(20)15-9-5-2-6-10-15/h1-10,19H,11-13H2/t17-/m1/s1.
What are the key properties of [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate?
[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate has a molecular weight of 304.77 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate is sourced from PubChem (CID 132545869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).