methyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate

C12H17NO2S — CID 99835092

IUPACmethyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate
SMILESCOC(=O)[C@H](NCC=C(C)C)c1ccsc1
InChIInChI=1S/C12H17NO2S/c1-9(2)4-6-13-11(12(14)15-3)10-5-7-16-8-10/h4-5,7-8,11,13H,6H2,1-3H3/t11-/m1/s1
InChIKeyFFBPIPCQOGJRMN-LLVKDONJSA-N
MW239.34 g/mol
LogP2.52
Rot. Bonds5

About methyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate

methyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate (PubChem CID 99835092) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate
PubChem CID99835092
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate
SMILESCOC(=O)[C@H](NCC=C(C)C)c1ccsc1
InChIInChI=1S/C12H17NO2S/c1-9(2)4-6-13-11(12(14)15-3)10-5-7-16-8-10/h4-5,7-8,11,13H,6H2,1-3H3/t11-/m1/s1
InChIKeyFFBPIPCQOGJRMN-LLVKDONJSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate?
The IUPAC name of methyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate (CID 99835092) is methyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate.
What is the SMILES notation for methyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate?
The canonical SMILES for methyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate is COC(=O)[C@H](NCC=C(C)C)c1ccsc1.
What is the InChIKey of methyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate?
The InChIKey is FFBPIPCQOGJRMN-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9(2)4-6-13-11(12(14)15-3)10-5-7-16-8-10/h4-5,7-8,11,13H,6H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate?
methyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate has a molecular weight of 239.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(3-methylbut-2-enylamino)-2-thiophen-3-ylacetate is sourced from PubChem (CID 99835092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).