tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid

C61H87FN6O11 — CID 160959308

About tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid

tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid (PubChem CID 160959308) has the molecular formula C61H87FN6O11 and a molecular weight of 1100.40 g/mol. Its IUPAC name is tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid
• PubChem CID: 160959308
• Molecular Formula: C61H87FN6O11
• Molecular Weight: 1100.40 g/mol
• Exact Mass: 1099.65
• IUPAC Name: tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid
• SMILES: CC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)c3cccc(N4CC(C)(O)C(C)(O)C4)c3)CC2)c1.CC(C)(C)OC(=O)NCc1cccc(C2CCNCC2)c1.CC1(O)CN(c2cccc(C(=O)O)c2)CC1(C)O.[2H]CF
• InChI: InChI=1S/C30H41N3O5.C17H26N2O2.C13H17NO4.CH3F/c1-28(2,3)38-27(35)31-18-21-8-6-9-23(16-21)22-12-14-32(15-13-22)26(34)24-10-7-11-25(17-24)33-19-29(4,36)30(5,37)20-33;1-17(2,3)21-16(20)19-12-13-5-4-6-15(11-13)14-7-9-18-10-8-14;1-12(17)7-14(8-13(12,2)18)10-5-3-4-9(6-10)11(15)16;1-2/h6-11,16-17,22,36-37H,12-15,18-20H2,1-5H3,(H,31,35);4-6,11,14,18H,7-10,12H2,1-3H3,(H,19,20);3-6,17-18H,7-8H2,1-2H3,(H,15,16);1H3/i;;;1D
• InChIKey: SWUPOTIHELDATC-PBJKEDEQSA-N
• XLogP: 8.52
• TPSA: 233.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1100.40
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid?

The IUPAC name of tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid (CID 160959308) is tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid.

What is the SMILES notation for tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid?

The canonical SMILES for tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid is CC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)c3cccc(N4CC(C)(O)C(C)(O)C4)c3)CC2)c1.CC(C)(C)OC(=O)NCc1cccc(C2CCNCC2)c1.CC1(O)CN(c2cccc(C(=O)O)c2)CC1(C)O.[2H]CF.

What is the InChIKey of tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid?

The InChIKey is SWUPOTIHELDATC-PBJKEDEQSA-N. The full InChI is InChI=1S/C30H41N3O5.C17H26N2O2.C13H17NO4.CH3F/c1-28(2,3)38-27(35)31-18-21-8-6-9-23(16-21)22-12-14-32(15-13-22)26(34)24-10-7-11-25(17-24)33-19-29(4,36)30(5,37)20-33;1-17(2,3)21-16(20)19-12-13-5-4-6-15(11-13)14-7-9-18-10-8-14;1-12(17)7-14(8-13(12,2)18)10-5-3-4-9(6-10)11(15)16;1-2/h6-11,16-17,22,36-37H,12-15,18-20H2,1-5H3,(H,31,35);4-6,11,14,18H,7-10,12H2,1-3H3,(H,19,20);3-6,17-18H,7-8H2,1-2H3,(H,15,16);1H3/i;;;1D.

What are the key properties of tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid?

tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid has a molecular weight of 1100.40 g/mol, XLogP of 8.52, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 160959308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).