tert-butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-one;N,N-dimethylpyridin-4-amine

C48H69F4N5O9 — CID 159164378

About tert-butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-one;N,N-dimethylpyridin-4-amine

tert-butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-one;N,N-dimethylpyridin-4-amine (PubChem CID 159164378) has the molecular formula C48H69F4N5O9 and a molecular weight of 936.10 g/mol. Its IUPAC name is tert-butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-one;N,N-dimethylpyridin-4-amine.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-one;N,N-dimethylpyridin-4-amine
• PubChem CID: 159164378
• Molecular Formula: C48H69F4N5O9
• Molecular Weight: 936.10 g/mol
• Exact Mass: 935.50
• IUPAC Name: tert-butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-one;N,N-dimethylpyridin-4-amine
• SMILES: CC(C)(C)OC(=O)N1C[C@H](c2cc(F)cc(F)c2)CC1=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.CN(C)c1ccncc1.O=C1C[C@@H](c2cc(F)cc(F)c2)CN1
• InChI: InChI=1S/C15H17F2NO3.C10H9F2NO.C10H18O5.C7H10N2.C6H15N/c1-15(2,3)21-14(20)18-8-10(6-13(18)19)9-4-11(16)7-12(17)5-9;11-8-1-6(2-9(12)4-8)7-3-10(14)13-5-7;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2)7-3-5-8-6-4-7;1-4-7(5-2)6-3/h4-5,7,10H,6,8H2,1-3H3;1-2,4,7H,3,5H2,(H,13,14);1-6H3;3-6H,1-2H3;4-6H2,1-3H3/t10-;7-;;;/m11.../s1
• InChIKey: KKWRGLJXLXKEED-UKYWESFDSA-N
• XLogP: 10.15
• TPSA: 156.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.10
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-one;N,N-dimethylpyridin-4-amine?

The IUPAC name of tert-butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-one;N,N-dimethylpyridin-4-amine (CID 159164378) is tert-butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-one;N,N-dimethylpyridin-4-amine.

What is the SMILES notation for tert-butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-one;N,N-dimethylpyridin-4-amine?

The canonical SMILES for tert-butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-one;N,N-dimethylpyridin-4-amine is CC(C)(C)OC(=O)N1C[C@H](c2cc(F)cc(F)c2)CC1=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.CN(C)c1ccncc1.O=C1C[C@@H](c2cc(F)cc(F)c2)CN1.

What is the InChIKey of tert-butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-one;N,N-dimethylpyridin-4-amine?

The InChIKey is KKWRGLJXLXKEED-UKYWESFDSA-N. The full InChI is InChI=1S/C15H17F2NO3.C10H9F2NO.C10H18O5.C7H10N2.C6H15N/c1-15(2,3)21-14(20)18-8-10(6-13(18)19)9-4-11(16)7-12(17)5-9;11-8-1-6(2-9(12)4-8)7-3-10(14)13-5-7;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2)7-3-5-8-6-4-7;1-4-7(5-2)6-3/h4-5,7,10H,6,8H2,1-3H3;1-2,4,7H,3,5H2,(H,13,14);1-6H3;3-6H,1-2H3;4-6H2,1-3H3/t10-;7-;;;/m11.../s1.

What are the key properties of tert-butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-one;N,N-dimethylpyridin-4-amine?

tert-butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-one;N,N-dimethylpyridin-4-amine has a molecular weight of 936.10 g/mol, XLogP of 10.15, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-one;N,N-dimethylpyridin-4-amine is sourced from PubChem (CID 159164378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).