methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3H-thiophene-2-carboxylate

C14H23NO4S — CID 151495454

IUPACmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3H-thiophene-2-carboxylate
SMILESCOC(=O)C1(CCCNC(=O)OC(C)(C)C)CC=CS1
InChIInChI=1S/C14H23NO4S/c1-13(2,3)19-12(17)15-9-5-7-14(11(16)18-4)8-6-10-20-14/h6,10H,5,7-9H2,1-4H3,(H,15,17)
InChIKeyPPIDFPYUMQUBRY-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.85
Rot. Bonds5

About methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3H-thiophene-2-carboxylate

methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3H-thiophene-2-carboxylate (PubChem CID 151495454) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3H-thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3H-thiophene-2-carboxylate
PubChem CID151495454
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Namemethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3H-thiophene-2-carboxylate
SMILESCOC(=O)C1(CCCNC(=O)OC(C)(C)C)CC=CS1
InChIInChI=1S/C14H23NO4S/c1-13(2,3)19-12(17)15-9-5-7-14(11(16)18-4)8-6-10-20-14/h6,10H,5,7-9H2,1-4H3,(H,15,17)
InChIKeyPPIDFPYUMQUBRY-UHFFFAOYSA-N
XLogP2.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.85
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 methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3H-thiophene-2-carboxylate?
The IUPAC name of methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3H-thiophene-2-carboxylate (CID 151495454) is methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3H-thiophene-2-carboxylate.
What is the SMILES notation for methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3H-thiophene-2-carboxylate?
The canonical SMILES for methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3H-thiophene-2-carboxylate is COC(=O)C1(CCCNC(=O)OC(C)(C)C)CC=CS1.
What is the InChIKey of methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3H-thiophene-2-carboxylate?
The InChIKey is PPIDFPYUMQUBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-13(2,3)19-12(17)15-9-5-7-14(11(16)18-4)8-6-10-20-14/h6,10H,5,7-9H2,1-4H3,(H,15,17).
What are the key properties of methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3H-thiophene-2-carboxylate?
methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3H-thiophene-2-carboxylate has a molecular weight of 301.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3H-thiophene-2-carboxylate is sourced from PubChem (CID 151495454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).