(2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C16H18BrNO4 — CID 54569534

IUPAC(2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(CC(=O)c1ccc(Br)cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H18BrNO4/c1-10(9-14(19)11-4-6-12(17)7-5-11)15(20)18-8-2-3-13(18)16(21)22/h4-7,10,13H,2-3,8-9H2,1H3,(H,21,22)/t10?,13-/m0/s1
InChIKeyZWGPRJATTAIABS-HQVZTVAUSA-N
MW368.23 g/mol
LogP2.73
Rot. Bonds5

About (2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54569534) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is (2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54569534
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Name(2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(CC(=O)c1ccc(Br)cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H18BrNO4/c1-10(9-14(19)11-4-6-12(17)7-5-11)15(20)18-8-2-3-13(18)16(21)22/h4-7,10,13H,2-3,8-9H2,1H3,(H,21,22)/t10?,13-/m0/s1
InChIKeyZWGPRJATTAIABS-HQVZTVAUSA-N
XLogP2.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 174794820
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]diselanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 53343050
(2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 70520069
(2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12945202
(2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119371259
(2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 95198717
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528
1-(2,3-dihydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 56605024
1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 43629559

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 54569534) is (2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CC(CC(=O)c1ccc(Br)cc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZWGPRJATTAIABS-HQVZTVAUSA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-10(9-14(19)11-4-6-12(17)7-5-11)15(20)18-8-2-3-13(18)16(21)22/h4-7,10,13H,2-3,8-9H2,1H3,(H,21,22)/t10?,13-/m0/s1.
What are the key properties of (2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 368.23 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54569534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).