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

C67H81Cl5F3N15O10 — CID 157481024

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

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-chloro-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;2,5-dichloropyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 157481024) has the molecular formula C67H81Cl5F3N15O10 and a molecular weight of 1490.74 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-chloro-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;2,5-dichloropyrazine;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-chloropyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-chloro-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;2,5-dichloropyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157481024
• Molecular Formula: C67H81Cl5F3N15O10
• Molecular Weight: 1490.74 g/mol
• Exact Mass: 1487.47
• IUPAC Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-chloro-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;2,5-dichloropyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3cnc(Cl)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](Cc2cnc(Cl)cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Clc1cnc(C[C@@H]2CCNC2)cn1.Clc1cnc(Cl)cn1.O=CC(F)(F)F
• InChI: InChI=1S/C19H19ClN4O2.C14H20ClN3O2.C10H9NO3.C9H12ClN3.C9H18N2O2.C4H2Cl2N2.C2HF3O/c1-2-18(25)23-15-5-3-14(4-6-15)19(26)24-8-7-13(12-24)9-16-10-22-17(20)11-21-16;1-14(2,3)20-13(19)18-5-4-10(9-18)6-11-7-17-12(15)8-16-11;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;10-9-6-12-8(5-13-9)3-7-1-2-11-4-7;1-9(2,3)13-8(12)11-5-4-7(10)6-11;5-3-1-7-4(6)2-8-3;3-2(4,5)1-6/h2-6,10-11,13H,1,7-9,12H2,(H,23,25);7-8,10H,4-6,9H2,1-3H3;2-6H,1H2,(H,11,12)(H,13,14);5-7,11H,1-4H2;7H,4-6,10H2,1-3H3;1-2H;1H/t13-;10-;;2*7-;;/m00.01../s1
• InChIKey: BWDULRIQFCEUCW-LCNQXANYSA-N
• XLogP: 12.17
• 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	1490.74
LogP ≤ 5	12.17
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-chloropyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-chloro-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;2,5-dichloropyrazine;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-chloropyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-chloro-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;2,5-dichloropyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde (CID 157481024) is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-chloro-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;2,5-dichloropyrazine;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-chloropyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-chloro-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;2,5-dichloropyrazine;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-chloropyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-chloro-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;2,5-dichloropyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3cnc(Cl)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](Cc2cnc(Cl)cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Clc1cnc(C[C@@H]2CCNC2)cn1.Clc1cnc(Cl)cn1.O=CC(F)(F)F.

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

The InChIKey is BWDULRIQFCEUCW-LCNQXANYSA-N. The full InChI is InChI=1S/C19H19ClN4O2.C14H20ClN3O2.C10H9NO3.C9H12ClN3.C9H18N2O2.C4H2Cl2N2.C2HF3O/c1-2-18(25)23-15-5-3-14(4-6-15)19(26)24-8-7-13(12-24)9-16-10-22-17(20)11-21-16;1-14(2,3)20-13(19)18-5-4-10(9-18)6-11-7-17-12(15)8-16-11;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;10-9-6-12-8(5-13-9)3-7-1-2-11-4-7;1-9(2,3)13-8(12)11-5-4-7(10)6-11;5-3-1-7-4(6)2-8-3;3-2(4,5)1-6/h2-6,10-11,13H,1,7-9,12H2,(H,23,25);7-8,10H,4-6,9H2,1-3H3;2-6H,1H2,(H,11,12)(H,13,14);5-7,11H,1-4H2;7H,4-6,10H2,1-3H3;1-2H;1H/t13-;10-;;2*7-;;/m00.01../s1.

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

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-chloro-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;2,5-dichloropyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1490.74 g/mol, XLogP of 12.17, 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-chloropyrazin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloropyrazin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;2-chloro-5-[[(3S)-pyrrolidin-3-yl]methyl]pyrazine;2,5-dichloropyrazine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157481024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).