ethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate

C13H20N2O4S — CID 10590340

IUPACethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H](C)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H20N2O4S/c1-6-18-11(16)9-7-20-10(15-9)8(2)14-12(17)19-13(3,4)5/h7-8H,6H2,1-5H3,(H,14,17)/t8-/m1/s1
InChIKeyAAJQVLPQVMJOPA-MRVPVSSYSA-N
MW300.38 g/mol
LogP2.91
Rot. Bonds4

About ethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate (PubChem CID 10590340) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
PubChem CID10590340
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nameethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H](C)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H20N2O4S/c1-6-18-11(16)9-7-20-10(15-9)8(2)14-12(17)19-13(3,4)5/h7-8H,6H2,1-5H3,(H,14,17)/t8-/m1/s1
InChIKeyAAJQVLPQVMJOPA-MRVPVSSYSA-N
XLogP2.91
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate (CID 10590340) is ethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H](C)NC(=O)OC(C)(C)C)n1.
What is the InChIKey of ethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is AAJQVLPQVMJOPA-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-6-18-11(16)9-7-20-10(15-9)8(2)14-12(17)19-13(3,4)5/h7-8H,6H2,1-5H3,(H,14,17)/t8-/m1/s1.
What are the key properties of ethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10590340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).