tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methoxypyrimidine;methane;4-[methyl(prop-2-enoyl)amino]benzoic acid;2,4,5-trichloropyrimidine;hydrochloride

C77H102Cl9N17O13 — CID 158110859

About tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methoxypyrimidine;methane;4-[methyl(prop-2-enoyl)amino]benzoic acid;2,4,5-trichloropyrimidine;hydrochloride

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methoxypyrimidine;methane;4-[methyl(prop-2-enoyl)amino]benzoic acid;2,4,5-trichloropyrimidine;hydrochloride (PubChem CID 158110859) has the molecular formula C77H102Cl9N17O13 and a molecular weight of 1792.85 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methoxypyrimidine;methane;4-[methyl(prop-2-enoyl)amino]benzoic acid;2,4,5-trichloropyrimidine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methoxypyrimidine;methane;4-[methyl(prop-2-enoyl)amino]benzoic acid;2,4,5-trichloropyrimidine;hydrochloride
• PubChem CID: 158110859
• Molecular Formula: C77H102Cl9N17O13
• Molecular Weight: 1792.85 g/mol
• Exact Mass: 1787.50
• IUPAC Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methoxypyrimidine;methane;4-[methyl(prop-2-enoyl)amino]benzoic acid;2,4,5-trichloropyrimidine;hydrochloride
• SMILES: C.C.C=CC(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)c(OC)n3)C2)cc1.C=CC(=O)N(C)c1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.COc1nc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1Cl.COc1nc(C[C@@H]2CCNC2)ncc1Cl.COc1nc(Cl)ncc1Cl.Cl.Clc1ncc(Cl)c(Cl)n1
• InChI: InChI=1S/C21H23ClN4O3.C15H22ClN3O3.C11H11NO3.C10H14ClN3O.C9H18N2O2.C5H4Cl2N2O.C4HCl3N2.2CH4.ClH/c1-4-19(27)25(2)16-7-5-15(6-8-16)21(28)26-10-9-14(13-26)11-18-23-12-17(22)20(24-18)29-3;1-15(2,3)22-14(20)19-6-5-10(9-19)7-12-17-8-11(16)13(18-12)21-4;1-3-10(13)12(2)9-6-4-8(5-7-9)11(14)15;1-15-10-8(11)6-13-9(14-10)4-7-2-3-12-5-7;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-10-4-3(6)2-8-5(7)9-4;5-2-1-8-4(7)9-3(2)6;;;/h4-8,12,14H,1,9-11,13H2,2-3H3;8,10H,5-7,9H2,1-4H3;3-7H,1H2,2H3,(H,14,15);6-7,12H,2-5H2,1H3;7H,4-6,10H2,1-3H3;2H,1H3;1H;2*1H4;1H/t14-;10-;;2*7-;;;;;/m00.01...../s1
• InChIKey: RBCLGFBOKLGXLX-HJRCVZSASA-N
• XLogP: 15.63
• TPSA: 361.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.85
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methoxypyrimidine;methane;4-[methyl(prop-2-enoyl)amino]benzoic acid;2,4,5-trichloropyrimidine;hydrochloride?

The IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methoxypyrimidine;methane;4-[methyl(prop-2-enoyl)amino]benzoic acid;2,4,5-trichloropyrimidine;hydrochloride (CID 158110859) is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methoxypyrimidine;methane;4-[methyl(prop-2-enoyl)amino]benzoic acid;2,4,5-trichloropyrimidine;hydrochloride.

What is the SMILES notation for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methoxypyrimidine;methane;4-[methyl(prop-2-enoyl)amino]benzoic acid;2,4,5-trichloropyrimidine;hydrochloride?

The canonical SMILES for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methoxypyrimidine;methane;4-[methyl(prop-2-enoyl)amino]benzoic acid;2,4,5-trichloropyrimidine;hydrochloride is C.C.C=CC(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)c(OC)n3)C2)cc1.C=CC(=O)N(C)c1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.COc1nc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1Cl.COc1nc(C[C@@H]2CCNC2)ncc1Cl.COc1nc(Cl)ncc1Cl.Cl.Clc1ncc(Cl)c(Cl)n1.

What is the InChIKey of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methoxypyrimidine;methane;4-[methyl(prop-2-enoyl)amino]benzoic acid;2,4,5-trichloropyrimidine;hydrochloride?

The InChIKey is RBCLGFBOKLGXLX-HJRCVZSASA-N. The full InChI is InChI=1S/C21H23ClN4O3.C15H22ClN3O3.C11H11NO3.C10H14ClN3O.C9H18N2O2.C5H4Cl2N2O.C4HCl3N2.2CH4.ClH/c1-4-19(27)25(2)16-7-5-15(6-8-16)21(28)26-10-9-14(13-26)11-18-23-12-17(22)20(24-18)29-3;1-15(2,3)22-14(20)19-6-5-10(9-19)7-12-17-8-11(16)13(18-12)21-4;1-3-10(13)12(2)9-6-4-8(5-7-9)11(14)15;1-15-10-8(11)6-13-9(14-10)4-7-2-3-12-5-7;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-10-4-3(6)2-8-5(7)9-4;5-2-1-8-4(7)9-3(2)6;;;/h4-8,12,14H,1,9-11,13H2,2-3H3;8,10H,5-7,9H2,1-4H3;3-7H,1H2,2H3,(H,14,15);6-7,12H,2-5H2,1H3;7H,4-6,10H2,1-3H3;2H,1H3;1H;2*1H4;1H/t14-;10-;;2*7-;;;;;/m00.01...../s1.

What are the key properties of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methoxypyrimidine;methane;4-[methyl(prop-2-enoyl)amino]benzoic acid;2,4,5-trichloropyrimidine;hydrochloride?

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methoxypyrimidine;methane;4-[methyl(prop-2-enoyl)amino]benzoic acid;2,4,5-trichloropyrimidine;hydrochloride has a molecular weight of 1792.85 g/mol, XLogP of 15.63, 16 rotatable bonds, 3 hydrogen bond donors, and 24 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-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methoxypyrimidine;methane;4-[methyl(prop-2-enoyl)amino]benzoic acid;2,4,5-trichloropyrimidine;hydrochloride is sourced from PubChem (CID 158110859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).