[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate

C24H33NO6S — CID 102299736

About [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate (PubChem CID 102299736) has the molecular formula C24H33NO6S and a molecular weight of 463.60 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate.

Molecular Properties

• Compound Name: [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate
• PubChem CID: 102299736
• Molecular Formula: C24H33NO6S
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.20
• IUPAC Name: [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate
• SMILES: COC(=O)[C@H](C)N/C(C)=C\C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C
• InChI: InChI=1S/C24H33NO6S/c1-16(25-17(2)22(27)30-5)13-21(26)31-20-14-18-11-12-24(20,23(18,3)4)15-32(28,29)19-9-7-6-8-10-19/h6-10,13,17-18,20,25H,11-12,14-15H2,1-5H3/b16-13-/t17-,18-,20-,24-/m0/s1
• InChIKey: OCPHEJGMAYTJRH-JUNUYNFVSA-N
• XLogP: 3.25
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate?

The IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate (CID 102299736) is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate.

What is the SMILES notation for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate?

The canonical SMILES for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate is COC(=O)[C@H](C)N/C(C)=C\C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C.

What is the InChIKey of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate?

The InChIKey is OCPHEJGMAYTJRH-JUNUYNFVSA-N. The full InChI is InChI=1S/C24H33NO6S/c1-16(25-17(2)22(27)30-5)13-21(26)31-20-14-18-11-12-24(20,23(18,3)4)15-32(28,29)19-9-7-6-8-10-19/h6-10,13,17-18,20,25H,11-12,14-15H2,1-5H3/b16-13-/t17-,18-,20-,24-/m0/s1.

What are the key properties of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate?

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate has a molecular weight of 463.60 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate is sourced from PubChem (CID 102299736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).