(2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C16H18BrNO5 — CID 119365861

IUPAC(2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H18BrNO5/c1-23-14-6-4-10(17)9-11(14)13(19)5-7-15(20)18-8-2-3-12(18)16(21)22/h4,6,9,12H,2-3,5,7-8H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyHMWBEJFFHNAGSA-LBPRGKRZSA-N
MW384.23 g/mol
LogP2.50
Rot. Bonds6

About (2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365861) has the molecular formula C16H18BrNO5 and a molecular weight of 384.23 g/mol. Its IUPAC name is (2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119365861
Molecular FormulaC16H18BrNO5
Molecular Weight384.23 g/mol
Exact Mass383.04
IUPAC Name(2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H18BrNO5/c1-23-14-6-4-10(17)9-11(14)13(19)5-7-15(20)18-8-2-3-12(18)16(21)22/h4,6,9,12H,2-3,5,7-8H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyHMWBEJFFHNAGSA-LBPRGKRZSA-N
XLogP2.50
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione
CID 119563675
(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137844
1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 119473304
(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137099
1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride
CID 119546617
ethyl 2-[1-[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
CID 54160082
(2R)-1-[3-(2,5-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372093
1-(5-bromo-2-methoxyphenyl)-3-cyclopentylpropan-1-one
CID 43339908
tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 38152008
1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid
CID 82183567
(2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137100
(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[(3,4-dimethoxyphenyl)methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54059243

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 119365861) is (2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is COc1ccc(Br)cc1C(=O)CCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HMWBEJFFHNAGSA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18BrNO5/c1-23-14-6-4-10(17)9-11(14)13(19)5-7-15(20)18-8-2-3-12(18)16(21)22/h4,6,9,12H,2-3,5,7-8H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 384.23 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).