butyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate

C13H19N3O3S — CID 118300325

IUPACbutyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate
SMILESCCCCOC(=O)[C@H]1NC(=O)[C@@H]1CCc1cnc(N)s1
InChIInChI=1S/C13H19N3O3S/c1-2-3-6-19-12(18)10-9(11(17)16-10)5-4-8-7-15-13(14)20-8/h7,9-10H,2-6H2,1H3,(H2,14,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyJDXTVCJEGBDWMM-ZJUUUORDSA-N
MW297.38 g/mol
LogP1.12
Rot. Bonds7

About butyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate

butyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate (PubChem CID 118300325) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is butyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate
PubChem CID118300325
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Namebutyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate
SMILESCCCCOC(=O)[C@H]1NC(=O)[C@@H]1CCc1cnc(N)s1
InChIInChI=1S/C13H19N3O3S/c1-2-3-6-19-12(18)10-9(11(17)16-10)5-4-8-7-15-13(14)20-8/h7,9-10H,2-6H2,1H3,(H2,14,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyJDXTVCJEGBDWMM-ZJUUUORDSA-N
XLogP1.12
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 butyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of butyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate (CID 118300325) is butyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for butyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for butyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate is CCCCOC(=O)[C@H]1NC(=O)[C@@H]1CCc1cnc(N)s1.
What is the InChIKey of butyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is JDXTVCJEGBDWMM-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-2-3-6-19-12(18)10-9(11(17)16-10)5-4-8-7-15-13(14)20-8/h7,9-10H,2-6H2,1H3,(H2,14,15)(H,16,17)/t9-,10+/m1/s1.
What are the key properties of butyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate?
butyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 118300325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).