2-amino-5-methoxy-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one

C14H22N2O2S — CID 81083425

IUPAC2-amino-5-methoxy-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one
SMILESCOCCCC(N)C(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C14H22N2O2S/c1-18-8-3-4-12(15)14(17)16-7-2-5-13(16)11-6-9-19-10-11/h6,9-10,12-13H,2-5,7-8,15H2,1H3
InChIKeyBKLAVAGSNSWEEJ-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.17
Rot. Bonds6

About 2-amino-5-methoxy-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one

2-amino-5-methoxy-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one (PubChem CID 81083425) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-amino-5-methoxy-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name2-amino-5-methoxy-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one
PubChem CID81083425
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-amino-5-methoxy-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one
SMILESCOCCCC(N)C(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C14H22N2O2S/c1-18-8-3-4-12(15)14(17)16-7-2-5-13(16)11-6-9-19-10-11/h6,9-10,12-13H,2-5,7-8,15H2,1H3
InChIKeyBKLAVAGSNSWEEJ-UHFFFAOYSA-N
XLogP2.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.17
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 2-amino-5-methoxy-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one?
The IUPAC name of 2-amino-5-methoxy-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one (CID 81083425) is 2-amino-5-methoxy-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one.
What is the SMILES notation for 2-amino-5-methoxy-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one?
The canonical SMILES for 2-amino-5-methoxy-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one is COCCCC(N)C(=O)N1CCCC1c1ccsc1.
What is the InChIKey of 2-amino-5-methoxy-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one?
The InChIKey is BKLAVAGSNSWEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-18-8-3-4-12(15)14(17)16-7-2-5-13(16)11-6-9-19-10-11/h6,9-10,12-13H,2-5,7-8,15H2,1H3.
What are the key properties of 2-amino-5-methoxy-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one?
2-amino-5-methoxy-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one has a molecular weight of 282.41 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methoxy-1-(2-thiophen-3-ylpyrrolidin-1-yl)pentan-1-one is sourced from PubChem (CID 81083425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).