methyl 2-(1-bromoethyl)-5-phenylpentanoate

C14H19BrO2 — CID 175234788

IUPACmethyl 2-(1-bromoethyl)-5-phenylpentanoate
SMILESCOC(=O)C(CCCc1ccccc1)C(C)Br
InChIInChI=1S/C14H19BrO2/c1-11(15)13(14(16)17-2)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3
InChIKeyCFFQMSRTDXLTRU-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.58
Rot. Bonds6

About methyl 2-(1-bromoethyl)-5-phenylpentanoate

methyl 2-(1-bromoethyl)-5-phenylpentanoate (PubChem CID 175234788) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is methyl 2-(1-bromoethyl)-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 2-(1-bromoethyl)-5-phenylpentanoate
PubChem CID175234788
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Namemethyl 2-(1-bromoethyl)-5-phenylpentanoate
SMILESCOC(=O)C(CCCc1ccccc1)C(C)Br
InChIInChI=1S/C14H19BrO2/c1-11(15)13(14(16)17-2)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3
InChIKeyCFFQMSRTDXLTRU-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
methyl 2-amino-6-phenylhexanoate
CID 76830671
methyl (2R)-2-(3-phenylpropoxy)propanoate
CID 103337959
methyl (2S)-2-(3-phenylpropoxy)propanoate
CID 103337960
methyl 2-fluoro-6-phenylhexanoate
CID 46222020
methyl 2-[(1S)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanoate
CID 69434740
(3R)-6-phenyl-3-propan-2-ylhex-1-en-2-amine
CID 146244577
[(2R)-5-phenylpentan-2-yl]urea
CID 70818024
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-bromoethyl)-5-phenylpentanoate?
The IUPAC name of methyl 2-(1-bromoethyl)-5-phenylpentanoate (CID 175234788) is methyl 2-(1-bromoethyl)-5-phenylpentanoate.
What is the SMILES notation for methyl 2-(1-bromoethyl)-5-phenylpentanoate?
The canonical SMILES for methyl 2-(1-bromoethyl)-5-phenylpentanoate is COC(=O)C(CCCc1ccccc1)C(C)Br.
What is the InChIKey of methyl 2-(1-bromoethyl)-5-phenylpentanoate?
The InChIKey is CFFQMSRTDXLTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-11(15)13(14(16)17-2)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3.
What are the key properties of methyl 2-(1-bromoethyl)-5-phenylpentanoate?
methyl 2-(1-bromoethyl)-5-phenylpentanoate has a molecular weight of 299.21 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-bromoethyl)-5-phenylpentanoate is sourced from PubChem (CID 175234788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).