tert-butyl (4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate

C31H35F3N5O4S+ — CID 91459219

About tert-butyl (4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate

tert-butyl (4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate (PubChem CID 91459219) has the molecular formula C31H35F3N5O4S+ and a molecular weight of 630.71 g/mol. Its IUPAC name is tert-butyl (4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate
• PubChem CID: 91459219
• Molecular Formula: C31H35F3N5O4S+
• Molecular Weight: 630.71 g/mol
• Exact Mass: 630.24
• IUPAC Name: tert-butyl (4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate
• SMILES: COc1cccc2c(C(F)(F)F)cc(N3CCN([N@@+]45C=CC=C4C(C(=O)OC(C)(C)C)=C(C(=O)N4CCSC4)C5)CC3)nc12
• InChI: InChI=1S/C31H35F3N5O4S/c1-30(2,3)43-29(41)26-21(28(40)37-14-16-44-19-37)18-39(15-6-8-23(26)39)38-12-10-36(11-13-38)25-17-22(31(32,33)34)20-7-5-9-24(42-4)27(20)35-25/h5-9,15,17H,10-14,16,18-19H2,1-4H3/q+1/t39-/m1/s1
• InChIKey: MSCGYZGCFOIWIY-LDLOPFEMSA-N
• XLogP: 4.71
• TPSA: 75.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.71
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate (CID 91459219) is tert-butyl (4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate is COc1cccc2c(C(F)(F)F)cc(N3CCN([N@@+]45C=CC=C4C(C(=O)OC(C)(C)C)=C(C(=O)N4CCSC4)C5)CC3)nc12.

What is the InChIKey of tert-butyl (4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate?

The InChIKey is MSCGYZGCFOIWIY-LDLOPFEMSA-N. The full InChI is InChI=1S/C31H35F3N5O4S/c1-30(2,3)43-29(41)26-21(28(40)37-14-16-44-19-37)18-39(15-6-8-23(26)39)38-12-10-36(11-13-38)25-17-22(31(32,33)34)20-7-5-9-24(42-4)27(20)35-25/h5-9,15,17H,10-14,16,18-19H2,1-4H3/q+1/t39-/m1/s1.

What are the key properties of tert-butyl (4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate?

tert-butyl (4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate has a molecular weight of 630.71 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[4-[8-methoxy-4-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate is sourced from PubChem (CID 91459219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).