(2S)-1-[3-bromo-4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C13H13BrClNO4S — CID 54052188

IUPAC(2S)-1-[3-bromo-4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(c1ccc(Cl)s1)C(Br)CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H13BrClNO4S/c14-7(12(18)9-3-4-10(15)21-9)6-11(17)16-5-1-2-8(16)13(19)20/h3-4,7-8H,1-2,5-6H2,(H,19,20)/t7?,8-/m0/s1
InChIKeyLTRNOVOARXVDMQ-MQWKRIRWSA-N
MW394.67 g/mol
LogP2.81
Rot. Bonds5

About (2S)-1-[3-bromo-4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-bromo-4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54052188) has the molecular formula C13H13BrClNO4S and a molecular weight of 394.67 g/mol. Its IUPAC name is (2S)-1-[3-bromo-4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-bromo-4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54052188
Molecular FormulaC13H13BrClNO4S
Molecular Weight394.67 g/mol
Exact Mass392.94
IUPAC Name(2S)-1-[3-bromo-4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(c1ccc(Cl)s1)C(Br)CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H13BrClNO4S/c14-7(12(18)9-3-4-10(15)21-9)6-11(17)16-5-1-2-8(16)13(19)20/h3-4,7-8H,1-2,5-6H2,(H,19,20)/t7?,8-/m0/s1
InChIKeyLTRNOVOARXVDMQ-MQWKRIRWSA-N
XLogP2.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.67
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidine-2-carboxylic acid
CID 75499802
1-[5-(2-carboxypyrrolidine-1-carbonyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 22717277
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
CID 43171079
1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 70274252
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
(2S)-1-(3,4-diphenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119364861
1-(3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 139391002
(2R)-1-(3-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 119372031
(2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365109
1-[1-(5-chlorothiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 65056478
(2R)-1-[(3S)-3-pyridin-4-ylbutanoyl]pyrrolidine-2-carboxylic acid
CID 125149822

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-bromo-4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-bromo-4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 54052188) is (2S)-1-[3-bromo-4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-bromo-4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-bromo-4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is O=C(c1ccc(Cl)s1)C(Br)CC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[3-bromo-4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LTRNOVOARXVDMQ-MQWKRIRWSA-N. The full InChI is InChI=1S/C13H13BrClNO4S/c14-7(12(18)9-3-4-10(15)21-9)6-11(17)16-5-1-2-8(16)13(19)20/h3-4,7-8H,1-2,5-6H2,(H,19,20)/t7?,8-/m0/s1.
What are the key properties of (2S)-1-[3-bromo-4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-bromo-4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 394.67 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-bromo-4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54052188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).