[4-methyl-1-oxo-1-(oxolan-2-ylmethylamino)pentan-2-yl] thiophene-2-carboxylate

C16H23NO4S — CID 648442

IUPAC[4-methyl-1-oxo-1-(oxolan-2-ylmethylamino)pentan-2-yl] thiophene-2-carboxylate
SMILESCC(C)CC(OC(=O)c1cccs1)C(=O)NCC1CCCO1
InChIInChI=1S/C16H23NO4S/c1-11(2)9-13(21-16(19)14-6-4-8-22-14)15(18)17-10-12-5-3-7-20-12/h4,6,8,11-13H,3,5,7,9-10H2,1-2H3,(H,17,18)
InChIKeyAEFGPJJTDXJVLW-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.61
Rot. Bonds7

About [4-methyl-1-oxo-1-(oxolan-2-ylmethylamino)pentan-2-yl] thiophene-2-carboxylate

[4-methyl-1-oxo-1-(oxolan-2-ylmethylamino)pentan-2-yl] thiophene-2-carboxylate (PubChem CID 648442) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is [4-methyl-1-oxo-1-(oxolan-2-ylmethylamino)pentan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-methyl-1-oxo-1-(oxolan-2-ylmethylamino)pentan-2-yl] thiophene-2-carboxylate
PubChem CID648442
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name[4-methyl-1-oxo-1-(oxolan-2-ylmethylamino)pentan-2-yl] thiophene-2-carboxylate
SMILESCC(C)CC(OC(=O)c1cccs1)C(=O)NCC1CCCO1
InChIInChI=1S/C16H23NO4S/c1-11(2)9-13(21-16(19)14-6-4-8-22-14)15(18)17-10-12-5-3-7-20-12/h4,6,8,11-13H,3,5,7,9-10H2,1-2H3,(H,17,18)
InChIKeyAEFGPJJTDXJVLW-UHFFFAOYSA-N
XLogP2.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-oxo-1-(oxolan-2-ylmethylamino)pentan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [4-methyl-1-oxo-1-(oxolan-2-ylmethylamino)pentan-2-yl] thiophene-2-carboxylate (CID 648442) is [4-methyl-1-oxo-1-(oxolan-2-ylmethylamino)pentan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [4-methyl-1-oxo-1-(oxolan-2-ylmethylamino)pentan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [4-methyl-1-oxo-1-(oxolan-2-ylmethylamino)pentan-2-yl] thiophene-2-carboxylate is CC(C)CC(OC(=O)c1cccs1)C(=O)NCC1CCCO1.
What is the InChIKey of [4-methyl-1-oxo-1-(oxolan-2-ylmethylamino)pentan-2-yl] thiophene-2-carboxylate?
The InChIKey is AEFGPJJTDXJVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-11(2)9-13(21-16(19)14-6-4-8-22-14)15(18)17-10-12-5-3-7-20-12/h4,6,8,11-13H,3,5,7,9-10H2,1-2H3,(H,17,18).
What are the key properties of [4-methyl-1-oxo-1-(oxolan-2-ylmethylamino)pentan-2-yl] thiophene-2-carboxylate?
[4-methyl-1-oxo-1-(oxolan-2-ylmethylamino)pentan-2-yl] thiophene-2-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-oxo-1-(oxolan-2-ylmethylamino)pentan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 648442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).