tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrazine;4-(prop-2-enoylamino)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazine;2,2,2-trifluoroacetaldehyde;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

C71H81ClF15N15O10 — CID 158124420

About tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrazine;4-(prop-2-enoylamino)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazine;2,2,2-trifluoroacetaldehyde;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrazine;4-(prop-2-enoylamino)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazine;2,2,2-trifluoroacetaldehyde;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 158124420) has the molecular formula C71H81ClF15N15O10 and a molecular weight of 1624.95 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrazine;4-(prop-2-enoylamino)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazine;2,2,2-trifluoroacetaldehyde;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrazine;4-(prop-2-enoylamino)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazine;2,2,2-trifluoroacetaldehyde;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
• PubChem CID: 158124420
• Molecular Formula: C71H81ClF15N15O10
• Molecular Weight: 1624.95 g/mol
• Exact Mass: 1623.57
• IUPAC Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrazine;4-(prop-2-enoylamino)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazine;2,2,2-trifluoroacetaldehyde;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3cnc(C(F)(F)F)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](Cc2cnc(C(F)(F)F)cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.FC(F)(F)c1cnc(C[C@@H]2CCNC2)cn1.FC(F)(F)c1cnc(Cl)cn1.O=CC(F)(F)F
• InChI: InChI=1S/C20H19F3N4O2.C15H20F3N3O2.C10H12F3N3.C10H9NO3.C9H18N2O2.C5H2ClF3N2.C2HF3O/c1-2-18(28)26-15-5-3-14(4-6-15)19(29)27-8-7-13(12-27)9-16-10-25-17(11-24-16)20(21,22)23;1-14(2,3)23-13(22)21-5-4-10(9-21)6-11-7-20-12(8-19-11)15(16,17)18;11-10(12,13)9-6-15-8(5-16-9)3-7-1-2-14-4-7;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;1-9(2,3)13-8(12)11-5-4-7(10)6-11;6-4-2-10-3(1-11-4)5(7,8)9;3-2(4,5)1-6/h2-6,10-11,13H,1,7-9,12H2,(H,26,28);7-8,10H,4-6,9H2,1-3H3;5-7,14H,1-4H2;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;1-2H;1H/t13-;10-;7-;;7-;;/m000.1../s1
• InChIKey: FRZHCJQBQRDAML-SQXZJUCQSA-N
• XLogP: 13.63
• TPSA: 333.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1624.95
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrazine;4-(prop-2-enoylamino)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazine;2,2,2-trifluoroacetaldehyde;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?

The IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrazine;4-(prop-2-enoylamino)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazine;2,2,2-trifluoroacetaldehyde;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 158124420) is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrazine;4-(prop-2-enoylamino)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazine;2,2,2-trifluoroacetaldehyde;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

What is the SMILES notation for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrazine;4-(prop-2-enoylamino)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazine;2,2,2-trifluoroacetaldehyde;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?

The canonical SMILES for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrazine;4-(prop-2-enoylamino)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazine;2,2,2-trifluoroacetaldehyde;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3cnc(C(F)(F)F)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](Cc2cnc(C(F)(F)F)cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.FC(F)(F)c1cnc(C[C@@H]2CCNC2)cn1.FC(F)(F)c1cnc(Cl)cn1.O=CC(F)(F)F.

What is the InChIKey of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrazine;4-(prop-2-enoylamino)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazine;2,2,2-trifluoroacetaldehyde;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?

The InChIKey is FRZHCJQBQRDAML-SQXZJUCQSA-N. The full InChI is InChI=1S/C20H19F3N4O2.C15H20F3N3O2.C10H12F3N3.C10H9NO3.C9H18N2O2.C5H2ClF3N2.C2HF3O/c1-2-18(28)26-15-5-3-14(4-6-15)19(29)27-8-7-13(12-27)9-16-10-25-17(11-24-16)20(21,22)23;1-14(2,3)23-13(22)21-5-4-10(9-21)6-11-7-20-12(8-19-11)15(16,17)18;11-10(12,13)9-6-15-8(5-16-9)3-7-1-2-14-4-7;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;1-9(2,3)13-8(12)11-5-4-7(10)6-11;6-4-2-10-3(1-11-4)5(7,8)9;3-2(4,5)1-6/h2-6,10-11,13H,1,7-9,12H2,(H,26,28);7-8,10H,4-6,9H2,1-3H3;5-7,14H,1-4H2;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;1-2H;1H/t13-;10-;7-;;7-;;/m000.1../s1.

What are the key properties of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrazine;4-(prop-2-enoylamino)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazine;2,2,2-trifluoroacetaldehyde;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrazine;4-(prop-2-enoylamino)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazine;2,2,2-trifluoroacetaldehyde;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 1624.95 g/mol, XLogP of 13.63, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyrazine;4-(prop-2-enoylamino)benzoic acid;2-[[(3S)-pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazine;2,2,2-trifluoroacetaldehyde;N-[4-[(3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 158124420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).