tert-butyl 3-[(5-cyanothiophen-2-yl)methylamino]propanoate

C13H18N2O2S — CID 69253900

IUPACtert-butyl 3-[(5-cyanothiophen-2-yl)methylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCc1ccc(C#N)s1
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)17-12(16)6-7-15-9-11-5-4-10(8-14)18-11/h4-5,15H,6-7,9H2,1-3H3
InChIKeyABSQJWHZFOHFFF-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.44
Rot. Bonds5

About tert-butyl 3-[(5-cyanothiophen-2-yl)methylamino]propanoate

tert-butyl 3-[(5-cyanothiophen-2-yl)methylamino]propanoate (PubChem CID 69253900) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is tert-butyl 3-[(5-cyanothiophen-2-yl)methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(5-cyanothiophen-2-yl)methylamino]propanoate
PubChem CID69253900
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Nametert-butyl 3-[(5-cyanothiophen-2-yl)methylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCc1ccc(C#N)s1
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)17-12(16)6-7-15-9-11-5-4-10(8-14)18-11/h4-5,15H,6-7,9H2,1-3H3
InChIKeyABSQJWHZFOHFFF-UHFFFAOYSA-N
XLogP2.44
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5-cyanothiophen-2-yl)methylamino]propanoate?
The IUPAC name of tert-butyl 3-[(5-cyanothiophen-2-yl)methylamino]propanoate (CID 69253900) is tert-butyl 3-[(5-cyanothiophen-2-yl)methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[(5-cyanothiophen-2-yl)methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[(5-cyanothiophen-2-yl)methylamino]propanoate is CC(C)(C)OC(=O)CCNCc1ccc(C#N)s1.
What is the InChIKey of tert-butyl 3-[(5-cyanothiophen-2-yl)methylamino]propanoate?
The InChIKey is ABSQJWHZFOHFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-13(2,3)17-12(16)6-7-15-9-11-5-4-10(8-14)18-11/h4-5,15H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-[(5-cyanothiophen-2-yl)methylamino]propanoate?
tert-butyl 3-[(5-cyanothiophen-2-yl)methylamino]propanoate has a molecular weight of 266.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-cyanothiophen-2-yl)methylamino]propanoate is sourced from PubChem (CID 69253900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).