methyl 2-(2-bromopropanoyl)-1,3-thiazolidine-2-carboxylate

C8H12BrNO3S — CID 174725920

IUPACmethyl 2-(2-bromopropanoyl)-1,3-thiazolidine-2-carboxylate
SMILESCOC(=O)C1(C(=O)C(C)Br)NCCS1
InChIInChI=1S/C8H12BrNO3S/c1-5(9)6(11)8(7(12)13-2)10-3-4-14-8/h5,10H,3-4H2,1-2H3
InChIKeyPCDUTEWELXQRNV-UHFFFAOYSA-N
MW282.16 g/mol
LogP0.54
Rot. Bonds3

About methyl 2-(2-bromopropanoyl)-1,3-thiazolidine-2-carboxylate

methyl 2-(2-bromopropanoyl)-1,3-thiazolidine-2-carboxylate (PubChem CID 174725920) has the molecular formula C8H12BrNO3S and a molecular weight of 282.16 g/mol. Its IUPAC name is methyl 2-(2-bromopropanoyl)-1,3-thiazolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-bromopropanoyl)-1,3-thiazolidine-2-carboxylate
PubChem CID174725920
Molecular FormulaC8H12BrNO3S
Molecular Weight282.16 g/mol
Exact Mass280.97
IUPAC Namemethyl 2-(2-bromopropanoyl)-1,3-thiazolidine-2-carboxylate
SMILESCOC(=O)C1(C(=O)C(C)Br)NCCS1
InChIInChI=1S/C8H12BrNO3S/c1-5(9)6(11)8(7(12)13-2)10-3-4-14-8/h5,10H,3-4H2,1-2H3
InChIKeyPCDUTEWELXQRNV-UHFFFAOYSA-N
XLogP0.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-propyl-1,3-thiazolidine-2-carboxylate
CID 54553440
methyl 3-methylthiomorpholine-3-carboxylate
CID 130922744
methyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride
CID 162342607
methyl 4-aminopiperidine-4-carboxylate
CID 22907215
methyl 1-(2-methylpropanoyl)cyclopropane-1-carboxylate
CID 79554685
carbonic acid;2,2-dimethyl-1,3-thiazolidine
CID 67913382
methyl 2-methylthiirane-2-carboxylate
CID 13498200
methyl 2-(thian-2-yl)pyrrolidine-2-carboxylate
CID 115103266
methyl 4-ethynylpiperidine-4-carboxylate
CID 167730747
(2R)-1-(1-adamantyl)-2-bromopropan-1-one
CID 7058463
methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 134296446
2-methyl-1,3-thiazolidine-2-carboxamide
CID 518692

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromopropanoyl)-1,3-thiazolidine-2-carboxylate?
The IUPAC name of methyl 2-(2-bromopropanoyl)-1,3-thiazolidine-2-carboxylate (CID 174725920) is methyl 2-(2-bromopropanoyl)-1,3-thiazolidine-2-carboxylate.
What is the SMILES notation for methyl 2-(2-bromopropanoyl)-1,3-thiazolidine-2-carboxylate?
The canonical SMILES for methyl 2-(2-bromopropanoyl)-1,3-thiazolidine-2-carboxylate is COC(=O)C1(C(=O)C(C)Br)NCCS1.
What is the InChIKey of methyl 2-(2-bromopropanoyl)-1,3-thiazolidine-2-carboxylate?
The InChIKey is PCDUTEWELXQRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO3S/c1-5(9)6(11)8(7(12)13-2)10-3-4-14-8/h5,10H,3-4H2,1-2H3.
What are the key properties of methyl 2-(2-bromopropanoyl)-1,3-thiazolidine-2-carboxylate?
methyl 2-(2-bromopropanoyl)-1,3-thiazolidine-2-carboxylate has a molecular weight of 282.16 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromopropanoyl)-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 174725920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).