methyl (2R,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate

C13H21ClN2O5S — CID 11121732

IUPACmethyl (2R,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H](CNC(=O)OC(C)(C)C)N1C(=O)CCl
InChIInChI=1S/C13H21ClN2O5S/c1-13(2,3)21-12(19)15-6-10-16(9(17)5-14)8(7-22-10)11(18)20-4/h8,10H,5-7H2,1-4H3,(H,15,19)/t8-,10+/m0/s1
InChIKeyJDNJOHFSTVTLMZ-WCBMZHEXSA-N
MW352.84 g/mol
LogP1.19
Rot. Bonds4

About methyl (2R,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate

methyl (2R,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 11121732) has the molecular formula C13H21ClN2O5S and a molecular weight of 352.84 g/mol. Its IUPAC name is methyl (2R,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
PubChem CID11121732
Molecular FormulaC13H21ClN2O5S
Molecular Weight352.84 g/mol
Exact Mass352.09
IUPAC Namemethyl (2R,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H](CNC(=O)OC(C)(C)C)N1C(=O)CCl
InChIInChI=1S/C13H21ClN2O5S/c1-13(2,3)21-12(19)15-6-10-16(9(17)5-14)8(7-22-10)11(18)20-4/h8,10H,5-7H2,1-4H3,(H,15,19)/t8-,10+/m0/s1
InChIKeyJDNJOHFSTVTLMZ-WCBMZHEXSA-N
XLogP1.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
CID 10861135
Methyl 2-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazolidine-4-carboxylate
CID 85257744
Methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazolidine-4-carboxylate
CID 134890772
methyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
CID 10958124
Methyl (4R)-2-(((tert-butoxycarbonyl)amino)methyl)thiazolidine-4-carboxylate
CID 11208142
Tert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate
CID 21299113
tert-butyl 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate
CID 22839176
Methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
CID 54452700
ethyl (4S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
CID 140467481
tert-butyl (4R)-4-[[(2S)-1-methoxy-1-oxobutan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 10666240
methyl (4R)-2-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazolidine-4-carboxylate
CID 10758059
methyl (2S,4R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
CID 10967775

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (2R,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate (CID 11121732) is methyl (2R,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (2R,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate is COC(=O)[C@@H]1CS[C@H](CNC(=O)OC(C)(C)C)N1C(=O)CCl.
What is the InChIKey of methyl (2R,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is JDNJOHFSTVTLMZ-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H21ClN2O5S/c1-13(2,3)21-12(19)15-6-10-16(9(17)5-14)8(7-22-10)11(18)20-4/h8,10H,5-7H2,1-4H3,(H,15,19)/t8-,10+/m0/s1.
What are the key properties of methyl (2R,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate?
methyl (2R,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 352.84 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 11121732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).