tert-butyl (3R,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carboxylate;2-chloroquinazoline;methane;2-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid

C88H112ClN15O9 — CID 157286497

About tert-butyl (3R,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carboxylate;2-chloroquinazoline;methane;2-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid

tert-butyl (3R,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carboxylate;2-chloroquinazoline;methane;2-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid (PubChem CID 157286497) has the molecular formula C88H112ClN15O9 and a molecular weight of 1559.41 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carboxylate;2-chloroquinazoline;methane;2-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carboxylate;2-chloroquinazoline;methane;2-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid
• PubChem CID: 157286497
• Molecular Formula: C88H112ClN15O9
• Molecular Weight: 1559.41 g/mol
• Exact Mass: 1557.85
• IUPAC Name: tert-butyl (3R,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carboxylate;2-chloroquinazoline;methane;2-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid
• SMILES: C.C.C.C=CC(=O)Nc1ccc(C(=O)N2C[C@H](Cc3ncc4ccccc4n3)[C@@H](C)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1Cc1ncc2ccccc2n1.C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N.C[C@H]1CNC[C@@H]1Cc1ncc2ccccc2n1.Clc1ncc2ccccc2n1
• InChI: InChI=1S/C24H24N4O2.C19H25N3O2.C14H17N3.C10H20N2O2.C10H9NO3.C8H5ClN2.3CH4/c1-3-23(29)26-20-10-8-17(9-11-20)24(30)28-14-16(2)19(15-28)12-22-25-13-18-6-4-5-7-21(18)27-22;1-13-11-22(18(23)24-19(2,3)4)12-15(13)9-17-20-10-14-7-5-6-8-16(14)21-17;1-10-7-15-8-12(10)6-14-16-9-11-4-2-3-5-13(11)17-14;1-7-5-12(6-8(7)11)9(13)14-10(2,3)4;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;9-8-10-5-6-3-1-2-4-7(6)11-8;;;/h3-11,13,16,19H,1,12,14-15H2,2H3,(H,26,29);5-8,10,13,15H,9,11-12H2,1-4H3;2-5,9-10,12,15H,6-8H2,1H3;7-8H,5-6,11H2,1-4H3;2-6H,1H2,(H,11,12)(H,13,14);1-5H;3*1H4/t16-,19-;13-,15-;10-,12-;7-,8-;;;;;/m0000...../s1
• InChIKey: BAHHYNJGSWWYII-JBNLXHSOSA-N
• XLogP: 16.31
• TPSA: 316.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1559.41
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carboxylate;2-chloroquinazoline;methane;2-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid?

The IUPAC name of tert-butyl (3R,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carboxylate;2-chloroquinazoline;methane;2-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid (CID 157286497) is tert-butyl (3R,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carboxylate;2-chloroquinazoline;methane;2-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid.

What is the SMILES notation for tert-butyl (3R,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carboxylate;2-chloroquinazoline;methane;2-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid?

The canonical SMILES for tert-butyl (3R,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carboxylate;2-chloroquinazoline;methane;2-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid is C.C.C.C=CC(=O)Nc1ccc(C(=O)N2C[C@H](Cc3ncc4ccccc4n3)[C@@H](C)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1Cc1ncc2ccccc2n1.C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N.C[C@H]1CNC[C@@H]1Cc1ncc2ccccc2n1.Clc1ncc2ccccc2n1.

What is the InChIKey of tert-butyl (3R,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carboxylate;2-chloroquinazoline;methane;2-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid?

The InChIKey is BAHHYNJGSWWYII-JBNLXHSOSA-N. The full InChI is InChI=1S/C24H24N4O2.C19H25N3O2.C14H17N3.C10H20N2O2.C10H9NO3.C8H5ClN2.3CH4/c1-3-23(29)26-20-10-8-17(9-11-20)24(30)28-14-16(2)19(15-28)12-22-25-13-18-6-4-5-7-21(18)27-22;1-13-11-22(18(23)24-19(2,3)4)12-15(13)9-17-20-10-14-7-5-6-8-16(14)21-17;1-10-7-15-8-12(10)6-14-16-9-11-4-2-3-5-13(11)17-14;1-7-5-12(6-8(7)11)9(13)14-10(2,3)4;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;9-8-10-5-6-3-1-2-4-7(6)11-8;;;/h3-11,13,16,19H,1,12,14-15H2,2H3,(H,26,29);5-8,10,13,15H,9,11-12H2,1-4H3;2-5,9-10,12,15H,6-8H2,1H3;7-8H,5-6,11H2,1-4H3;2-6H,1H2,(H,11,12)(H,13,14);1-5H;3*1H4/t16-,19-;13-,15-;10-,12-;7-,8-;;;;;/m0000...../s1.

What are the key properties of tert-butyl (3R,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carboxylate;2-chloroquinazoline;methane;2-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid?

tert-butyl (3R,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carboxylate;2-chloroquinazoline;methane;2-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid has a molecular weight of 1559.41 g/mol, XLogP of 16.31, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carboxylate;2-chloroquinazoline;methane;2-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid is sourced from PubChem (CID 157286497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).