(3'S,4S)-7-bromo-1'-tert-butyl-3'-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-1',3'-dicarboxylic acid

C21H29BrNO4+ — CID 123419358

About (3'S,4S)-7-bromo-1'-tert-butyl-3'-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-1',3'-dicarboxylic acid

(3'S,4S)-7-bromo-1'-tert-butyl-3'-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-1',3'-dicarboxylic acid (PubChem CID 123419358) has the molecular formula C21H29BrNO4+ and a molecular weight of 439.37 g/mol. Its IUPAC name is (3'S,4S)-7-bromo-1'-tert-butyl-3'-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-1',3'-dicarboxylic acid.

Molecular Properties

• Compound Name: (3'S,4S)-7-bromo-1'-tert-butyl-3'-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-1',3'-dicarboxylic acid
• PubChem CID: 123419358
• Molecular Formula: C21H29BrNO4+
• Molecular Weight: 439.37 g/mol
• Exact Mass: 438.13
• IUPAC Name: (3'S,4S)-7-bromo-1'-tert-butyl-3'-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-1',3'-dicarboxylic acid
• SMILES: CC[C@@]1(C(=O)O)C[N+](C(=O)O)(C(C)(C)C)C[C@]12CCCc1cc(Br)ccc12
• InChI: InChI=1S/C21H28BrNO4/c1-5-20(17(24)25)12-23(18(26)27,19(2,3)4)13-21(20)10-6-7-14-11-15(22)8-9-16(14)21/h8-9,11H,5-7,10,12-13H2,1-4H3,(H-,24,25,26,27)/p+1/t20-,21-,23?/m0/s1
• InChIKey: LSRLUQIGOTVWQM-MMBKUXRPSA-O
• XLogP: 4.81
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.37
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'S,4S)-7-bromo-1'-tert-butyl-3'-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-1',3'-dicarboxylic acid?

The IUPAC name of (3'S,4S)-7-bromo-1'-tert-butyl-3'-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-1',3'-dicarboxylic acid (CID 123419358) is (3'S,4S)-7-bromo-1'-tert-butyl-3'-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-1',3'-dicarboxylic acid.

What is the SMILES notation for (3'S,4S)-7-bromo-1'-tert-butyl-3'-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-1',3'-dicarboxylic acid?

The canonical SMILES for (3'S,4S)-7-bromo-1'-tert-butyl-3'-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-1',3'-dicarboxylic acid is CC[C@@]1(C(=O)O)C[N+](C(=O)O)(C(C)(C)C)C[C@]12CCCc1cc(Br)ccc12.

What is the InChIKey of (3'S,4S)-7-bromo-1'-tert-butyl-3'-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-1',3'-dicarboxylic acid?

The InChIKey is LSRLUQIGOTVWQM-MMBKUXRPSA-O. The full InChI is InChI=1S/C21H28BrNO4/c1-5-20(17(24)25)12-23(18(26)27,19(2,3)4)13-21(20)10-6-7-14-11-15(22)8-9-16(14)21/h8-9,11H,5-7,10,12-13H2,1-4H3,(H-,24,25,26,27)/p+1/t20-,21-,23?/m0/s1.

What are the key properties of (3'S,4S)-7-bromo-1'-tert-butyl-3'-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-1',3'-dicarboxylic acid?

(3'S,4S)-7-bromo-1'-tert-butyl-3'-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-1',3'-dicarboxylic acid has a molecular weight of 439.37 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3'S,4S)-7-bromo-1'-tert-butyl-3'-ethylspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-1',3'-dicarboxylic acid is sourced from PubChem (CID 123419358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).