dimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate

C10H10N2O5S — CID 164683814

IUPACdimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate
SMILESCOC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1cccs1
InChIInChI=1S/C10H10N2O5S/c1-16-8(13)7(12-11)10(15,9(14)17-2)6-4-3-5-18-6/h3-5,15H,1-2H3/t10-/m1/s1
InChIKeyGBNDKYLEAQTAAS-SNVBAGLBSA-N
MW270.27 g/mol
LogP-0.05
Rot. Bonds4

About dimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate

dimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate (PubChem CID 164683814) has the molecular formula C10H10N2O5S and a molecular weight of 270.27 g/mol. Its IUPAC name is dimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate.

Molecular Properties

Compound Namedimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate
PubChem CID164683814
Molecular FormulaC10H10N2O5S
Molecular Weight270.27 g/mol
Exact Mass270.03
IUPAC Namedimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate
SMILESCOC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1cccs1
InChIInChI=1S/C10H10N2O5S/c1-16-8(13)7(12-11)10(15,9(14)17-2)6-4-3-5-18-6/h3-5,15H,1-2H3/t10-/m1/s1
InChIKeyGBNDKYLEAQTAAS-SNVBAGLBSA-N
XLogP-0.05
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate
CID 171477878
methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate
CID 72784913
methyl 2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylacetate
CID 118798449
methyl 2-(dimethylamino)-2-thiophen-2-ylbutanoate
CID 10585413
1-hydroxy-1,1-dithiophen-2-ylpropan-2-one
CID 23553455
methyl N-(2-hydroxy-2-thiophen-2-ylpropyl)carbamate
CID 90499737
methyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-thiophen-2-ylpropanoate
CID 18663502
methyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-thiophen-2-ylpropanoate
CID 57362484
methyl 2-diazo-5-hydroxy-3-oxo-5-thiophen-2-ylpentanoate
CID 137128714
methyl 2-oxo-2-thiophen-2-ylacetate
CID 11217486
ethyl 2-methoxy-2,2-dithiophen-2-ylacetate
CID 54080403
2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate
CID 141178133

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate?
The IUPAC name of dimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate (CID 164683814) is dimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate.
What is the SMILES notation for dimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate?
The canonical SMILES for dimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate is COC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1cccs1.
What is the InChIKey of dimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate?
The InChIKey is GBNDKYLEAQTAAS-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H10N2O5S/c1-16-8(13)7(12-11)10(15,9(14)17-2)6-4-3-5-18-6/h3-5,15H,1-2H3/t10-/m1/s1.
What are the key properties of dimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate?
dimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate has a molecular weight of 270.27 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate is sourced from PubChem (CID 164683814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).