tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrimidine;N-[4-[(3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid

C70H93ClN14O9 — CID 159505118

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

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrimidine;N-[4-[(3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid (PubChem CID 159505118) has the molecular formula C70H93ClN14O9 and a molecular weight of 1310.06 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrimidine;N-[4-[(3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrimidine;N-[4-[(3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid
• PubChem CID: 159505118
• Molecular Formula: C70H93ClN14O9
• Molecular Weight: 1310.06 g/mol
• Exact Mass: 1308.69
• IUPAC Name: tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrimidine;N-[4-[(3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(C)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Cc1ccc(C[C@@H]2CCNC2)nc1.Cc1cnc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)nc1.Cc1cnc(Cl)nc1
• InChI: InChI=1S/C20H22N4O2.C15H23N3O2.C11H16N2.C10H9NO3.C9H18N2O2.C5H5ClN2/c1-3-19(25)23-17-6-4-16(5-7-17)20(26)24-9-8-15(13-24)10-18-21-11-14(2)12-22-18;1-11-8-16-13(17-9-11)7-12-5-6-18(10-12)14(19)20-15(2,3)4;1-9-2-3-11(13-7-9)6-10-4-5-12-8-10;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;1-4-2-7-5(6)8-3-4/h3-7,11-12,15H,1,8-10,13H2,2H3,(H,23,25);8-9,12H,5-7,10H2,1-4H3;2-3,7,10,12H,4-6,8H2,1H3;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;2-3H,1H3/t15-;12-;10-;;7-;/m000.1./s1
• InChIKey: LZWSAMXOJLOAAF-QCYZBMKJSA-N
• XLogP: 10.64
• TPSA: 303.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.06
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrimidine;N-[4-[(3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid?

The IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrimidine;N-[4-[(3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid (CID 159505118) is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrimidine;N-[4-[(3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid.

What is the SMILES notation for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrimidine;N-[4-[(3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid?

The canonical SMILES for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrimidine;N-[4-[(3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(C)cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Cc1ccc(C[C@@H]2CCNC2)nc1.Cc1cnc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)nc1.Cc1cnc(Cl)nc1.

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

The InChIKey is LZWSAMXOJLOAAF-QCYZBMKJSA-N. The full InChI is InChI=1S/C20H22N4O2.C15H23N3O2.C11H16N2.C10H9NO3.C9H18N2O2.C5H5ClN2/c1-3-19(25)23-17-6-4-16(5-7-17)20(26)24-9-8-15(13-24)10-18-21-11-14(2)12-22-18;1-11-8-16-13(17-9-11)7-12-5-6-18(10-12)14(19)20-15(2,3)4;1-9-2-3-11(13-7-9)6-10-4-5-12-8-10;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;1-4-2-7-5(6)8-3-4/h3-7,11-12,15H,1,8-10,13H2,2H3,(H,23,25);8-9,12H,5-7,10H2,1-4H3;2-3,7,10,12H,4-6,8H2,1H3;2-6H,1H2,(H,11,12)(H,13,14);7H,4-6,10H2,1-3H3;2-3H,1H3/t15-;12-;10-;;7-;/m000.1./s1.

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

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrimidine;N-[4-[(3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid has a molecular weight of 1310.06 g/mol, XLogP of 10.64, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrimidine;N-[4-[(3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid is sourced from PubChem (CID 159505118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).