tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid;3-[[(3S)-pyrrolidin-3-yl]methyl]isoquinoline;hydrochloride

C86H100Cl2FN11O9 — CID 159522069

About tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid;3-[[(3S)-pyrrolidin-3-yl]methyl]isoquinoline;hydrochloride

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid;3-[[(3S)-pyrrolidin-3-yl]methyl]isoquinoline;hydrochloride (PubChem CID 159522069) has the molecular formula C86H100Cl2FN11O9 and a molecular weight of 1522.72 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid;3-[[(3S)-pyrrolidin-3-yl]methyl]isoquinoline;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid;3-[[(3S)-pyrrolidin-3-yl]methyl]isoquinoline;hydrochloride
• PubChem CID: 159522069
• Molecular Formula: C86H100Cl2FN11O9
• Molecular Weight: 1522.72 g/mol
• Exact Mass: 1520.71
• IUPAC Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid;3-[[(3S)-pyrrolidin-3-yl]methyl]isoquinoline;hydrochloride
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3cc4ccccc4cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](Cc2cc3ccccc3cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Cl.Clc1cc2ccccc2cn1.[2H]CF.c1ccc2cc(C[C@@H]3CCNC3)ncc2c1
• InChI: InChI=1S/C24H23N3O2.C19H24N2O2.C14H16N2.C10H9NO3.C9H6ClN.C9H18N2O2.CH3F.ClH/c1-2-23(28)26-21-9-7-18(8-10-21)24(29)27-12-11-17(16-27)13-22-14-19-5-3-4-6-20(19)15-25-22;1-19(2,3)23-18(22)21-9-8-14(13-21)10-17-11-15-6-4-5-7-16(15)12-20-17;1-2-4-13-10-16-14(8-12(13)3-1)7-11-5-6-15-9-11;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;10-9-5-7-3-1-2-4-8(7)6-11-9;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-2;/h2-10,14-15,17H,1,11-13,16H2,(H,26,28);4-7,11-12,14H,8-10,13H2,1-3H3;1-4,8,10-11,15H,5-7,9H2;2-6H,1H2,(H,11,12)(H,13,14);1-6H;7H,4-6,10H2,1-3H3;1H3;1H/t17-;14-;11-;;;7-;;/m000..1../s1/i;;;;;;1D
• InChIKey: GLKAHKRWGWFZDQ-SGBKVEKFSA-N
• XLogP: 16.84
• TPSA: 264.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.72
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-(isoquinolin-3-ylmethyl)pyrrolidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid;3-[[(3S)-pyrrolidin-3-yl]methyl]isoquinoline;hydrochloride?

The IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid;3-[[(3S)-pyrrolidin-3-yl]methyl]isoquinoline;hydrochloride (CID 159522069) is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid;3-[[(3S)-pyrrolidin-3-yl]methyl]isoquinoline;hydrochloride.

What is the SMILES notation for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid;3-[[(3S)-pyrrolidin-3-yl]methyl]isoquinoline;hydrochloride?

The canonical SMILES for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid;3-[[(3S)-pyrrolidin-3-yl]methyl]isoquinoline;hydrochloride is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3cc4ccccc4cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](Cc2cc3ccccc3cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Cl.Clc1cc2ccccc2cn1.[2H]CF.c1ccc2cc(C[C@@H]3CCNC3)ncc2c1.

What is the InChIKey of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid;3-[[(3S)-pyrrolidin-3-yl]methyl]isoquinoline;hydrochloride?

The InChIKey is GLKAHKRWGWFZDQ-SGBKVEKFSA-N. The full InChI is InChI=1S/C24H23N3O2.C19H24N2O2.C14H16N2.C10H9NO3.C9H6ClN.C9H18N2O2.CH3F.ClH/c1-2-23(28)26-21-9-7-18(8-10-21)24(29)27-12-11-17(16-27)13-22-14-19-5-3-4-6-20(19)15-25-22;1-19(2,3)23-18(22)21-9-8-14(13-21)10-17-11-15-6-4-5-7-16(15)12-20-17;1-2-4-13-10-16-14(8-12(13)3-1)7-11-5-6-15-9-11;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;10-9-5-7-3-1-2-4-8(7)6-11-9;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-2;/h2-10,14-15,17H,1,11-13,16H2,(H,26,28);4-7,11-12,14H,8-10,13H2,1-3H3;1-4,8,10-11,15H,5-7,9H2;2-6H,1H2,(H,11,12)(H,13,14);1-6H;7H,4-6,10H2,1-3H3;1H3;1H/t17-;14-;11-;;;7-;;/m000..1../s1/i;;;;;;1D;.

What are the key properties of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid;3-[[(3S)-pyrrolidin-3-yl]methyl]isoquinoline;hydrochloride?

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid;3-[[(3S)-pyrrolidin-3-yl]methyl]isoquinoline;hydrochloride has a molecular weight of 1522.72 g/mol, XLogP of 16.84, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid;3-[[(3S)-pyrrolidin-3-yl]methyl]isoquinoline;hydrochloride is sourced from PubChem (CID 159522069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).