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

C75H93Cl5F3N11O14 — CID 160800921

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

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methoxypyridine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 160800921) has the molecular formula C75H93Cl5F3N11O14 and a molecular weight of 1606.89 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methoxypyridine;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-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methoxypyridine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160800921
• Molecular Formula: C75H93Cl5F3N11O14
• Molecular Weight: 1606.89 g/mol
• Exact Mass: 1603.53
• IUPAC Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methoxypyridine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3cc(OC)c(Cl)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.COc1cc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1Cl.COc1cc(C[C@@H]2CCNC2)ncc1Cl.COc1cc(Cl)ncc1Cl.O=CC(F)(F)F
• InChI: InChI=1S/C21H22ClN3O3.C16H23ClN2O3.C11H15ClN2O.C10H9NO3.C9H18N2O2.C6H5Cl2NO.C2HF3O/c1-3-20(26)24-16-6-4-15(5-7-16)21(27)25-9-8-14(13-25)10-17-11-19(28-2)18(22)12-23-17;1-16(2,3)22-15(20)19-6-5-11(10-19)7-12-8-14(21-4)13(17)9-18-12;1-15-11-5-9(14-7-10(11)12)4-8-2-3-13-6-8;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;1-10-5-2-6(8)9-3-4(5)7;3-2(4,5)1-6/h3-7,11-12,14H,1,8-10,13H2,2H3,(H,24,26);8-9,11H,5-7,10H2,1-4H3;5,7-8,13H,2-4,6H2,1H3;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;2-3H,1H3;1H/t14-;11-;8-;;7-;;/m000.1../s1
• InChIKey: SDBCTJBRSPXZBP-IYBGAIAUSA-N
• XLogP: 14.62
• TPSA: 318.49 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	1606.89
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methoxypyridine;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-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methoxypyridine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde (CID 160800921) is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methoxypyridine;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-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methoxypyridine;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-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methoxypyridine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3cc(OC)c(Cl)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.COc1cc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1Cl.COc1cc(C[C@@H]2CCNC2)ncc1Cl.COc1cc(Cl)ncc1Cl.O=CC(F)(F)F.

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

The InChIKey is SDBCTJBRSPXZBP-IYBGAIAUSA-N. The full InChI is InChI=1S/C21H22ClN3O3.C16H23ClN2O3.C11H15ClN2O.C10H9NO3.C9H18N2O2.C6H5Cl2NO.C2HF3O/c1-3-20(26)24-16-6-4-15(5-7-16)21(27)25-9-8-14(13-25)10-17-11-19(28-2)18(22)12-23-17;1-16(2,3)22-15(20)19-6-5-11(10-19)7-12-8-14(21-4)13(17)9-18-12;1-15-11-5-9(14-7-10(11)12)4-8-2-3-13-6-8;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;1-10-5-2-6(8)9-3-4(5)7;3-2(4,5)1-6/h3-7,11-12,14H,1,8-10,13H2,2H3,(H,24,26);8-9,11H,5-7,10H2,1-4H3;5,7-8,13H,2-4,6H2,1H3;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;2-3H,1H3;1H/t14-;11-;8-;;7-;;/m000.1../s1.

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

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methoxypyridine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1606.89 g/mol, XLogP of 14.62, 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-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methoxypyridine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160800921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).