tert-butyl 3-[(4,5-dimethylthiophen-3-yl)methylamino]propanoate

C14H23NO2S — CID 138000136

IUPACtert-butyl 3-[(4,5-dimethylthiophen-3-yl)methylamino]propanoate
SMILESCc1scc(CNCCC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C14H23NO2S/c1-10-11(2)18-9-12(10)8-15-7-6-13(16)17-14(3,4)5/h9,15H,6-8H2,1-5H3
InChIKeyBXCWWRMATWTLPI-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.19
Rot. Bonds5

About tert-butyl 3-[(4,5-dimethylthiophen-3-yl)methylamino]propanoate

tert-butyl 3-[(4,5-dimethylthiophen-3-yl)methylamino]propanoate (PubChem CID 138000136) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is tert-butyl 3-[(4,5-dimethylthiophen-3-yl)methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(4,5-dimethylthiophen-3-yl)methylamino]propanoate
PubChem CID138000136
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Nametert-butyl 3-[(4,5-dimethylthiophen-3-yl)methylamino]propanoate
SMILESCc1scc(CNCCC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C14H23NO2S/c1-10-11(2)18-9-12(10)8-15-7-6-13(16)17-14(3,4)5/h9,15H,6-8H2,1-5H3
InChIKeyBXCWWRMATWTLPI-UHFFFAOYSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4,5-dimethylthiophen-3-yl)methylamino]propanoate?
The IUPAC name of tert-butyl 3-[(4,5-dimethylthiophen-3-yl)methylamino]propanoate (CID 138000136) is tert-butyl 3-[(4,5-dimethylthiophen-3-yl)methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[(4,5-dimethylthiophen-3-yl)methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[(4,5-dimethylthiophen-3-yl)methylamino]propanoate is Cc1scc(CNCCC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 3-[(4,5-dimethylthiophen-3-yl)methylamino]propanoate?
The InChIKey is BXCWWRMATWTLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-10-11(2)18-9-12(10)8-15-7-6-13(16)17-14(3,4)5/h9,15H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-[(4,5-dimethylthiophen-3-yl)methylamino]propanoate?
tert-butyl 3-[(4,5-dimethylthiophen-3-yl)methylamino]propanoate has a molecular weight of 269.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4,5-dimethylthiophen-3-yl)methylamino]propanoate is sourced from PubChem (CID 138000136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).