(3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide

C17H30N2O4S — CID 100880768

About (3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide

(3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide (PubChem CID 100880768) has the molecular formula C17H30N2O4S and a molecular weight of 358.50 g/mol. Its IUPAC name is (3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide.

Molecular Properties

• Compound Name: (3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide
• PubChem CID: 100880768
• Molecular Formula: C17H30N2O4S
• Molecular Weight: 358.50 g/mol
• Exact Mass: 358.19
• IUPAC Name: (3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide
• SMILES: CC1(C)[C@H]2CC=C(COC[C@@H](O)CN3CC[C@@H](S(N)(=O)=O)C3)[C@H]1C2
• InChI: InChI=1S/C17H30N2O4S/c1-17(2)13-4-3-12(16(17)7-13)10-23-11-14(20)8-19-6-5-15(9-19)24(18,21)22/h3,13-16,20H,4-11H2,1-2H3,(H2,18,21,22)/t13-,14-,15+,16+/m0/s1
• InChIKey: BNLDEBVNZPPWPD-CAOSSQGBSA-N
• XLogP: 0.72
• TPSA: 92.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.50
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide?

The IUPAC name of (3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide (CID 100880768) is (3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide.

What is the SMILES notation for (3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide?

The canonical SMILES for (3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide is CC1(C)[C@H]2CC=C(COC[C@@H](O)CN3CC[C@@H](S(N)(=O)=O)C3)[C@H]1C2.

What is the InChIKey of (3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide?

The InChIKey is BNLDEBVNZPPWPD-CAOSSQGBSA-N. The full InChI is InChI=1S/C17H30N2O4S/c1-17(2)13-4-3-12(16(17)7-13)10-23-11-14(20)8-19-6-5-15(9-19)24(18,21)22/h3,13-16,20H,4-11H2,1-2H3,(H2,18,21,22)/t13-,14-,15+,16+/m0/s1.

What are the key properties of (3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide?

(3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide has a molecular weight of 358.50 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide is sourced from PubChem (CID 100880768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).