benzhydryl (2R)-2-bromo-3-hydroxypropanoate

C16H15BrO3 — CID 125496353

IUPACbenzhydryl (2R)-2-bromo-3-hydroxypropanoate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@H](Br)CO
InChIInChI=1S/C16H15BrO3/c17-14(11-18)16(19)20-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15,18H,11H2/t14-/m1/s1
InChIKeyBPZRCIVYXXQDPP-CQSZACIVSA-N
MW335.20 g/mol
LogP3.08
Rot. Bonds5

About benzhydryl (2R)-2-bromo-3-hydroxypropanoate

benzhydryl (2R)-2-bromo-3-hydroxypropanoate (PubChem CID 125496353) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is benzhydryl (2R)-2-bromo-3-hydroxypropanoate.

Molecular Properties

Compound Namebenzhydryl (2R)-2-bromo-3-hydroxypropanoate
PubChem CID125496353
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Namebenzhydryl (2R)-2-bromo-3-hydroxypropanoate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@H](Br)CO
InChIInChI=1S/C16H15BrO3/c17-14(11-18)16(19)20-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15,18H,11H2/t14-/m1/s1
InChIKeyBPZRCIVYXXQDPP-CQSZACIVSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.08
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

benzhydryl 2-bromopentanoate
CID 19603754
benzhydryl (2S)-2-bromopropanoate
CID 124603852
benzhydryl 2,2-dihydroxyacetate
CID 11076121
benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 153349520
benzhydryl 2,2-dichloroacetate
CID 102144827
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537
benzhydryl (2R)-2-chloropropanoate
CID 14524946
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710
benzhydryl acetate;hydrazine
CID 122610283
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
benzhydryl (2R)-3-cyano-2-phenylpropanoate
CID 166439913
dibenzhydryl (E)-but-2-enedioate
CID 19073748

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-2-bromo-3-hydroxypropanoate?
The IUPAC name of benzhydryl (2R)-2-bromo-3-hydroxypropanoate (CID 125496353) is benzhydryl (2R)-2-bromo-3-hydroxypropanoate.
What is the SMILES notation for benzhydryl (2R)-2-bromo-3-hydroxypropanoate?
The canonical SMILES for benzhydryl (2R)-2-bromo-3-hydroxypropanoate is O=C(OC(c1ccccc1)c1ccccc1)[C@H](Br)CO.
What is the InChIKey of benzhydryl (2R)-2-bromo-3-hydroxypropanoate?
The InChIKey is BPZRCIVYXXQDPP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15BrO3/c17-14(11-18)16(19)20-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15,18H,11H2/t14-/m1/s1.
What are the key properties of benzhydryl (2R)-2-bromo-3-hydroxypropanoate?
benzhydryl (2R)-2-bromo-3-hydroxypropanoate has a molecular weight of 335.20 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R)-2-bromo-3-hydroxypropanoate is sourced from PubChem (CID 125496353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).