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

C79H101ClF3N15O10 — CID 158896165

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

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-cyclopropylpyrimidine;N-[4-[(3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 158896165) has the molecular formula C79H101ClF3N15O10 and a molecular weight of 1513.22 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-cyclopropylpyrimidine;N-[4-[(3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;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-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-cyclopropylpyrimidine;N-[4-[(3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158896165
• Molecular Formula: C79H101ClF3N15O10
• Molecular Weight: 1513.22 g/mol
• Exact Mass: 1511.75
• IUPAC Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-cyclopropylpyrimidine;N-[4-[(3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(C4CC4)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](Cc2ncc(C3CC3)cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Clc1ncc(C2CC2)cn1.O=CC(F)(F)F.c1nc(C[C@@H]2CCNC2)ncc1C1CC1
• InChI: InChI=1S/C22H24N4O2.C17H25N3O2.C12H17N3.C10H9NO3.C9H18N2O2.C7H7ClN2.C2HF3O/c1-2-21(27)25-19-7-5-17(6-8-19)22(28)26-10-9-15(14-26)11-20-23-12-18(13-24-20)16-3-4-16;1-17(2,3)22-16(21)20-7-6-12(11-20)8-15-18-9-14(10-19-15)13-4-5-13;1-2-10(1)11-7-14-12(15-8-11)5-9-3-4-13-6-9;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;8-7-9-3-6(4-10-7)5-1-2-5;3-2(4,5)1-6/h2,5-8,12-13,15-16H,1,3-4,9-11,14H2,(H,25,27);9-10,12-13H,4-8,11H2,1-3H3;7-10,13H,1-6H2;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;3-5H,1-2H2;1H/t15-;12-;9-;;7-;;/m000.1../s1
• InChIKey: JEVYBRNGTGTDJN-JIGCYJHCSA-N
• XLogP: 13.06
• TPSA: 333.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.22
LogP ≤ 5	13.06
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-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-cyclopropylpyrimidine;N-[4-[(3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;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-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-cyclopropylpyrimidine;N-[4-[(3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde (CID 158896165) is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-cyclopropylpyrimidine;N-[4-[(3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;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-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-cyclopropylpyrimidine;N-[4-[(3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;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-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-cyclopropylpyrimidine;N-[4-[(3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(C4CC4)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](Cc2ncc(C3CC3)cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Clc1ncc(C2CC2)cn1.O=CC(F)(F)F.c1nc(C[C@@H]2CCNC2)ncc1C1CC1.

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

The InChIKey is JEVYBRNGTGTDJN-JIGCYJHCSA-N. The full InChI is InChI=1S/C22H24N4O2.C17H25N3O2.C12H17N3.C10H9NO3.C9H18N2O2.C7H7ClN2.C2HF3O/c1-2-21(27)25-19-7-5-17(6-8-19)22(28)26-10-9-15(14-26)11-20-23-12-18(13-24-20)16-3-4-16;1-17(2,3)22-16(21)20-7-6-12(11-20)8-15-18-9-14(10-19-15)13-4-5-13;1-2-10(1)11-7-14-12(15-8-11)5-9-3-4-13-6-9;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;8-7-9-3-6(4-10-7)5-1-2-5;3-2(4,5)1-6/h2,5-8,12-13,15-16H,1,3-4,9-11,14H2,(H,25,27);9-10,12-13H,4-8,11H2,1-3H3;7-10,13H,1-6H2;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;3-5H,1-2H2;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-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-cyclopropylpyrimidine;N-[4-[(3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde?

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-cyclopropylpyrimidine;N-[4-[(3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1513.22 g/mol, XLogP of 13.06, 16 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-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-cyclopropylpyrimidine;N-[4-[(3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158896165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).