propan-2-yl (2S,3S)-3-(oxetan-3-ylsulfonylamino)-2-[(6-prop-1-en-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate

C21H31N3O5S — CID 137461706

About propan-2-yl (2S,3S)-3-(oxetan-3-ylsulfonylamino)-2-[(6-prop-1-en-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate

propan-2-yl (2S,3S)-3-(oxetan-3-ylsulfonylamino)-2-[(6-prop-1-en-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate (PubChem CID 137461706) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is propan-2-yl (2S,3S)-3-(oxetan-3-ylsulfonylamino)-2-[(6-prop-1-en-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2S,3S)-3-(oxetan-3-ylsulfonylamino)-2-[(6-prop-1-en-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate
• PubChem CID: 137461706
• Molecular Formula: C21H31N3O5S
• Molecular Weight: 437.56 g/mol
• Exact Mass: 437.20
• IUPAC Name: propan-2-yl (2S,3S)-3-(oxetan-3-ylsulfonylamino)-2-[(6-prop-1-en-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate
• SMILES: C=C(C)c1cccc(C[C@H]2[C@@H](NS(=O)(=O)C3COC3)CCCN2C(=O)OC(C)C)n1
• InChI: InChI=1S/C21H31N3O5S/c1-14(2)18-8-5-7-16(22-18)11-20-19(23-30(26,27)17-12-28-13-17)9-6-10-24(20)21(25)29-15(3)4/h5,7-8,15,17,19-20,23H,1,6,9-13H2,2-4H3/t19-,20-/m0/s1
• InChIKey: OJHZFFXYGXLXBJ-PMACEKPBSA-N
• XLogP: 2.35
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.56
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3S)-3-(oxetan-3-ylsulfonylamino)-2-[(6-prop-1-en-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate?

The IUPAC name of propan-2-yl (2S,3S)-3-(oxetan-3-ylsulfonylamino)-2-[(6-prop-1-en-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate (CID 137461706) is propan-2-yl (2S,3S)-3-(oxetan-3-ylsulfonylamino)-2-[(6-prop-1-en-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl (2S,3S)-3-(oxetan-3-ylsulfonylamino)-2-[(6-prop-1-en-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate?

The canonical SMILES for propan-2-yl (2S,3S)-3-(oxetan-3-ylsulfonylamino)-2-[(6-prop-1-en-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate is C=C(C)c1cccc(C[C@H]2[C@@H](NS(=O)(=O)C3COC3)CCCN2C(=O)OC(C)C)n1.

What is the InChIKey of propan-2-yl (2S,3S)-3-(oxetan-3-ylsulfonylamino)-2-[(6-prop-1-en-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate?

The InChIKey is OJHZFFXYGXLXBJ-PMACEKPBSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-14(2)18-8-5-7-16(22-18)11-20-19(23-30(26,27)17-12-28-13-17)9-6-10-24(20)21(25)29-15(3)4/h5,7-8,15,17,19-20,23H,1,6,9-13H2,2-4H3/t19-,20-/m0/s1.

What are the key properties of propan-2-yl (2S,3S)-3-(oxetan-3-ylsulfonylamino)-2-[(6-prop-1-en-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate?

propan-2-yl (2S,3S)-3-(oxetan-3-ylsulfonylamino)-2-[(6-prop-1-en-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate has a molecular weight of 437.56 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S,3S)-3-(oxetan-3-ylsulfonylamino)-2-[(6-prop-1-en-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 137461706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).