ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate

C14H17BrO3 — CID 129395805

IUPACethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate
SMILESCCOC(=O)[C@H](C)C(=O)CCc1cccc(Br)c1
InChIInChI=1S/C14H17BrO3/c1-3-18-14(17)10(2)13(16)8-7-11-5-4-6-12(15)9-11/h4-6,9-10H,3,7-8H2,1-2H3/t10-/m1/s1
InChIKeyCWCBHCWZPFSPTN-SNVBAGLBSA-N
MW313.19 g/mol
LogP3.15
Rot. Bonds6

About ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate

ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate (PubChem CID 129395805) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate
PubChem CID129395805
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Nameethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate
SMILESCCOC(=O)[C@H](C)C(=O)CCc1cccc(Br)c1
InChIInChI=1S/C14H17BrO3/c1-3-18-14(17)10(2)13(16)8-7-11-5-4-6-12(15)9-11/h4-6,9-10H,3,7-8H2,1-2H3/t10-/m1/s1
InChIKeyCWCBHCWZPFSPTN-SNVBAGLBSA-N
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate
CID 78790223
2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
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3-(3-bromophenyl)propanamide
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N-(3-aminobutyl)-3-(3-bromophenyl)propanamide
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ethyl 2-[(3-bromophenyl)methylamino]butanoate
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methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate
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CID 129383991
(2S)-4-(3-bromophenyl)butan-2-amine
CID 93264333

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate?
The IUPAC name of ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate (CID 129395805) is ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate.
What is the SMILES notation for ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate?
The canonical SMILES for ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate is CCOC(=O)[C@H](C)C(=O)CCc1cccc(Br)c1.
What is the InChIKey of ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate?
The InChIKey is CWCBHCWZPFSPTN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-3-18-14(17)10(2)13(16)8-7-11-5-4-6-12(15)9-11/h4-6,9-10H,3,7-8H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate?
ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate has a molecular weight of 313.19 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate is sourced from PubChem (CID 129395805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).