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

C71H93ClF3N15O10 — CID 157065421

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

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrazine;N-[4-[(3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-methyl-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 157065421) has the molecular formula C71H93ClF3N15O10 and a molecular weight of 1409.07 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrazine;N-[4-[(3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-methyl-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrazine;N-[4-[(3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-methyl-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157065421
• Molecular Formula: C71H93ClF3N15O10
• Molecular Weight: 1409.07 g/mol
• Exact Mass: 1407.69
• IUPAC Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrazine;N-[4-[(3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-methyl-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3cnc(C)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Cc1cnc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cn1.Cc1cnc(C[C@@H]2CCNC2)cn1.Cc1cnc(Cl)cn1.O=CC(F)(F)F
• InChI: InChI=1S/C20H22N4O2.C15H23N3O2.C10H15N3.C10H9NO3.C9H18N2O2.C5H5ClN2.C2HF3O/c1-3-19(25)23-17-6-4-16(5-7-17)20(26)24-9-8-15(13-24)10-18-12-21-14(2)11-22-18;1-11-8-17-13(9-16-11)7-12-5-6-18(10-12)14(19)20-15(2,3)4;1-8-5-13-10(7-12-8)4-9-2-3-11-6-9;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;1-4-2-8-5(6)3-7-4;3-2(4,5)1-6/h3-7,11-12,15H,1,8-10,13H2,2H3,(H,23,25);8-9,12H,5-7,10H2,1-4H3;5,7,9,11H,2-4,6H2,1H3;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;2-3H,1H3;1H/t15-;12-;9-;;7-;;/m000.1../s1
• InChIKey: ABUZVUTTXPEAGD-JIGCYJHCSA-N
• XLogP: 10.79
• TPSA: 333.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.07
LogP ≤ 5	10.79
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-methylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrazine;N-[4-[(3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-methyl-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrazine;N-[4-[(3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-methyl-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde (CID 157065421) is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrazine;N-[4-[(3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-methyl-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde.

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

The canonical SMILES for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrazine;N-[4-[(3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-methyl-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3cnc(C)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Cc1cnc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cn1.Cc1cnc(C[C@@H]2CCNC2)cn1.Cc1cnc(Cl)cn1.O=CC(F)(F)F.

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

The InChIKey is ABUZVUTTXPEAGD-JIGCYJHCSA-N. The full InChI is InChI=1S/C20H22N4O2.C15H23N3O2.C10H15N3.C10H9NO3.C9H18N2O2.C5H5ClN2.C2HF3O/c1-3-19(25)23-17-6-4-16(5-7-17)20(26)24-9-8-15(13-24)10-18-12-21-14(2)11-22-18;1-11-8-17-13(9-16-11)7-12-5-6-18(10-12)14(19)20-15(2,3)4;1-8-5-13-10(7-12-8)4-9-2-3-11-6-9;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;1-4-2-8-5(6)3-7-4;3-2(4,5)1-6/h3-7,11-12,15H,1,8-10,13H2,2H3,(H,23,25);8-9,12H,5-7,10H2,1-4H3;5,7,9,11H,2-4,6H2,1H3;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;2-3H,1H3;1H/t15-;12-;9-;;7-;;/m000.1../s1.

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

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrazine;N-[4-[(3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-methyl-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1409.07 g/mol, XLogP of 10.79, 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-methylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrazine;N-[4-[(3S)-3-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-methyl-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157065421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).