dimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate

C18H23NO6S — CID 11932822

IUPACdimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C18H23NO6S/c1-23-17(21)14-12(15(18(22)24-2)26-16(14)19)8-25-13(20)7-11-6-9-3-4-10(11)5-9/h9-11H,3-8,19H2,1-2H3/t9-,10+,11+/m0/s1
InChIKeyVOOBTVCYBKLTGX-HBNTYKKESA-N
MW381.45 g/mol
LogP2.77
Rot. Bonds6

About dimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 11932822) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is dimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID11932822
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Namedimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C18H23NO6S/c1-23-17(21)14-12(15(18(22)24-2)26-16(14)19)8-25-13(20)7-11-6-9-3-4-10(11)5-9/h9-11H,3-8,19H2,1-2H3/t9-,10+,11+/m0/s1
InChIKeyVOOBTVCYBKLTGX-HBNTYKKESA-N
XLogP2.77
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate (CID 11932822) is dimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of dimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is VOOBTVCYBKLTGX-HBNTYKKESA-N. The full InChI is InChI=1S/C18H23NO6S/c1-23-17(21)14-12(15(18(22)24-2)26-16(14)19)8-25-13(20)7-11-6-9-3-4-10(11)5-9/h9-11H,3-8,19H2,1-2H3/t9-,10+,11+/m0/s1.
What are the key properties of dimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 381.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 11932822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).