methyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate

C10H13BrCl3NO3 — CID 23237999

IUPACmethyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](Br)CC(Cl)(Cl)Cl
InChIInChI=1S/C10H13BrCl3NO3/c1-18-9(17)7-3-2-4-15(7)8(16)6(11)5-10(12,13)14/h6-7H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyUEDWWGDEIXRDKP-BQBZGAKWSA-N
MW381.48 g/mol
LogP2.67
Rot. Bonds3

About methyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate (PubChem CID 23237999) has the molecular formula C10H13BrCl3NO3 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate
PubChem CID23237999
Molecular FormulaC10H13BrCl3NO3
Molecular Weight381.48 g/mol
Exact Mass378.91
IUPAC Namemethyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](Br)CC(Cl)(Cl)Cl
InChIInChI=1S/C10H13BrCl3NO3/c1-18-9(17)7-3-2-4-15(7)8(16)6(11)5-10(12,13)14/h6-7H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyUEDWWGDEIXRDKP-BQBZGAKWSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate
CID 62855013
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
methyl (2S)-1-[(2R)-2-methyl-4-oxopentanoyl]pyrrolidine-2-carboxylate
CID 11974374
methyl 1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carboxylate;hydrochloride
CID 70062409
methyl (2R)-1-(2,3-dimethylbutanoyl)piperidine-2-carboxylate
CID 79833510
methyl 1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxylate
CID 79507346
methyl 1-(2-aminobutanoyl)piperidine-2-carboxylate
CID 60938498
methyl 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 551045
methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride
CID 174947725
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
methyl (2S)-1-[(2R,3S)-2,3-dihydroxy-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylate
CID 102320964
methyl 1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 18411452

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate (CID 23237999) is methyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Br)CC(Cl)(Cl)Cl.
What is the InChIKey of methyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is UEDWWGDEIXRDKP-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H13BrCl3NO3/c1-18-9(17)7-3-2-4-15(7)8(16)6(11)5-10(12,13)14/h6-7H,2-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 23237999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).