benzhydryl (2S)-2-bromopropanoate

C16H15BrO2 — CID 124603852

IUPACbenzhydryl (2S)-2-bromopropanoate
SMILESC[C@H](Br)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15BrO2/c1-12(17)16(18)19-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,1H3/t12-/m0/s1
InChIKeyDDLYFRHQGWVERB-LBPRGKRZSA-N
MW319.20 g/mol
LogP4.10
Rot. Bonds4

About benzhydryl (2S)-2-bromopropanoate

benzhydryl (2S)-2-bromopropanoate (PubChem CID 124603852) has the molecular formula C16H15BrO2 and a molecular weight of 319.20 g/mol. Its IUPAC name is benzhydryl (2S)-2-bromopropanoate.

Molecular Properties

Compound Namebenzhydryl (2S)-2-bromopropanoate
PubChem CID124603852
Molecular FormulaC16H15BrO2
Molecular Weight319.20 g/mol
Exact Mass318.03
IUPAC Namebenzhydryl (2S)-2-bromopropanoate
SMILESC[C@H](Br)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15BrO2/c1-12(17)16(18)19-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,1H3/t12-/m0/s1
InChIKeyDDLYFRHQGWVERB-LBPRGKRZSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzhydryl (2S)-2-bromopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzhydryl (2R)-2-chloropropanoate
CID 14524946
benzhydryl (2R)-2-bromo-3-hydroxypropanoate
CID 125496353
benzhydryl 2,2-dihydroxyacetate
CID 11076121
benzhydryl 2-bromopentanoate
CID 19603754
propan-2-yl (2S)-2-bromo-2-phenylacetate
CID 124636083
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710
benzhydryl 2,2-dichloroacetate
CID 102144827
benzhydryl acetate;hydrazine
CID 122610283
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537
benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 153349520
benzhydryl (2S)-2-(2-methoxyphenyl)propanoate
CID 156776599
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S)-2-bromopropanoate?
The IUPAC name of benzhydryl (2S)-2-bromopropanoate (CID 124603852) is benzhydryl (2S)-2-bromopropanoate.
What is the SMILES notation for benzhydryl (2S)-2-bromopropanoate?
The canonical SMILES for benzhydryl (2S)-2-bromopropanoate is C[C@H](Br)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S)-2-bromopropanoate?
The InChIKey is DDLYFRHQGWVERB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15BrO2/c1-12(17)16(18)19-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,1H3/t12-/m0/s1.
What are the key properties of benzhydryl (2S)-2-bromopropanoate?
benzhydryl (2S)-2-bromopropanoate has a molecular weight of 319.20 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S)-2-bromopropanoate is sourced from PubChem (CID 124603852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).