(2S)-4-chloro-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxylic acid

C11H16ClNO3S — CID 88758544

IUPAC(2S)-4-chloro-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)CC(C)C(=S)N1CC(Cl)C[C@H]1C(=O)O
InChIInChI=1S/C11H16ClNO3S/c1-6(3-7(2)14)10(17)13-5-8(12)4-9(13)11(15)16/h6,8-9H,3-5H2,1-2H3,(H,15,16)/t6?,8?,9-/m0/s1
InChIKeyMUCDMXFQFHRBIU-DMBGQZSHSA-N
MW277.77 g/mol
LogP1.70
Rot. Bonds4

About (2S)-4-chloro-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxylic acid

(2S)-4-chloro-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxylic acid (PubChem CID 88758544) has the molecular formula C11H16ClNO3S and a molecular weight of 277.77 g/mol. Its IUPAC name is (2S)-4-chloro-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-chloro-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxylic acid
PubChem CID88758544
Molecular FormulaC11H16ClNO3S
Molecular Weight277.77 g/mol
Exact Mass277.05
IUPAC Name(2S)-4-chloro-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)CC(C)C(=S)N1CC(Cl)C[C@H]1C(=O)O
InChIInChI=1S/C11H16ClNO3S/c1-6(3-7(2)14)10(17)13-5-8(12)4-9(13)11(15)16/h6,8-9H,3-5H2,1-2H3,(H,15,16)/t6?,8?,9-/m0/s1
InChIKeyMUCDMXFQFHRBIU-DMBGQZSHSA-N
XLogP1.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-chloro-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-chloro-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxylic acid (CID 88758544) is (2S)-4-chloro-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-chloro-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-chloro-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxylic acid is CC(=O)CC(C)C(=S)N1CC(Cl)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-chloro-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxylic acid?
The InChIKey is MUCDMXFQFHRBIU-DMBGQZSHSA-N. The full InChI is InChI=1S/C11H16ClNO3S/c1-6(3-7(2)14)10(17)13-5-8(12)4-9(13)11(15)16/h6,8-9H,3-5H2,1-2H3,(H,15,16)/t6?,8?,9-/m0/s1.
What are the key properties of (2S)-4-chloro-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxylic acid?
(2S)-4-chloro-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxylic acid has a molecular weight of 277.77 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-chloro-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88758544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).