tert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate

C13H22N2O5S — CID 21299113

IUPACtert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)CNC(=O)C1CSC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5S/c1-8-15(12(18)20-13(2,3)4)9(7-21-8)11(17)14-6-10(16)19-5/h8-9H,6-7H2,1-5H3,(H,14,17)
InChIKeyZMCAZKMBVCWOBZ-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.97
Rot. Bonds3

About tert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate

tert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate (PubChem CID 21299113) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is tert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate
PubChem CID21299113
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Nametert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)CNC(=O)C1CSC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5S/c1-8-15(12(18)20-13(2,3)4)9(7-21-8)11(17)14-6-10(16)19-5/h8-9H,6-7H2,1-5H3,(H,14,17)
InChIKeyZMCAZKMBVCWOBZ-UHFFFAOYSA-N
XLogP0.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[[(4R)-2-oxothiazolidine-4-carbonyl]amino]acetate
CID 477574
N-(Tert-butoxycarbonyl)-L-methionyl-L-alanine methyl ester
CID 45049922
methyl {[(2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoyl]amino}acetate
CID 10853150
Boc-Ala-Cys(CF3)-OMe
CID 169084445
Boc-DL-Ala-DL-Cys(CF3)-OMe
CID 175436222
Methyl N-(tert-butoxycarbonyl)glycylmethioninate
CID 334754
Methyl 2-(2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)propanoate
CID 335311
tert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]acetate
CID 10268430
methyl (2R)-3-(2-amino-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 21680777
Methyl 3-(2-amino-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 73823813
methyl (2S,4R)-3-(2-chloroacetyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
CID 10861135
3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
CID 11065660

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate (CID 21299113) is tert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate is COC(=O)CNC(=O)C1CSC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate?
The InChIKey is ZMCAZKMBVCWOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-8-15(12(18)20-13(2,3)4)9(7-21-8)11(17)14-6-10(16)19-5/h8-9H,6-7H2,1-5H3,(H,14,17).
What are the key properties of tert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate?
tert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 21299113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).