trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid

C13H18N2O4S — CID 129402613

IUPACtrans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid
SMILESCCO[C@@H]1C[C@](NC(=O)c2cscn2)(C(=O)O)C1(C)C
InChIInChI=1S/C13H18N2O4S/c1-4-19-9-5-13(11(17)18,12(9,2)3)15-10(16)8-6-20-7-14-8/h6-7,9H,4-5H2,1-3H3,(H,15,16)(H,17,18)/t9-,13+/m1/s1
InChIKeyJKHHPEBGGASNPK-RNCFNFMXSA-N
MW298.36 g/mol
LogP1.53
Rot. Bonds5

About trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid

trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid (PubChem CID 129402613) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid
PubChem CID129402613
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Nametrans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid
SMILESCCO[C@@H]1C[C@](NC(=O)c2cscn2)(C(=O)O)C1(C)C
InChIInChI=1S/C13H18N2O4S/c1-4-19-9-5-13(11(17)18,12(9,2)3)15-10(16)8-6-20-7-14-8/h6-7,9H,4-5H2,1-3H3,(H,15,16)(H,17,18)/t9-,13+/m1/s1
InChIKeyJKHHPEBGGASNPK-RNCFNFMXSA-N
XLogP1.53
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid (CID 129402613) is trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid is CCO[C@@H]1C[C@](NC(=O)c2cscn2)(C(=O)O)C1(C)C.
What is the InChIKey of trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid?
The InChIKey is JKHHPEBGGASNPK-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-4-19-9-5-13(11(17)18,12(9,2)3)15-10(16)8-6-20-7-14-8/h6-7,9H,4-5H2,1-3H3,(H,15,16)(H,17,18)/t9-,13+/m1/s1.
What are the key properties of trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid?
trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 129402613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).