tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C50H86N6O5S — CID 167605202

About tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 167605202) has the molecular formula C50H86N6O5S and a molecular weight of 883.34 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 167605202
• Molecular Formula: C50H86N6O5S
• Molecular Weight: 883.34 g/mol
• Exact Mass: 882.64
• IUPAC Name: tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCC(N)c2cc(C(C)(C)C)ccn2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(NS(=O)C(C)(C)C)c2cc(C(C)(C)C)ccn2)CC1(C)C
• InChI: InChI=1S/C27H47N3O3S.C23H39N3O2/c1-24(2,3)20-14-15-28-22(16-20)21(29-34(32)26(7,8)9)13-12-19-17-27(10,11)30(18-19)23(31)33-25(4,5)6;1-21(2,3)17-11-12-25-19(13-17)18(24)10-9-16-14-23(7,8)26(15-16)20(27)28-22(4,5)6/h14-16,19,21,29H,12-13,17-18H2,1-11H3;11-13,16,18H,9-10,14-15,24H2,1-8H3/t19-,21?,34?;16-,18?/m00/s1
• InChIKey: KHCRBQKMEAOEPV-BEJNOKSNSA-N
• XLogP: 11.48
• TPSA: 139.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.34
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 167605202) is tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCC(N)c2cc(C(C)(C)C)ccn2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(NS(=O)C(C)(C)C)c2cc(C(C)(C)C)ccn2)CC1(C)C.

What is the InChIKey of tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is KHCRBQKMEAOEPV-BEJNOKSNSA-N. The full InChI is InChI=1S/C27H47N3O3S.C23H39N3O2/c1-24(2,3)20-14-15-28-22(16-20)21(29-34(32)26(7,8)9)13-12-19-17-27(10,11)30(18-19)23(31)33-25(4,5)6;1-21(2,3)17-11-12-25-19(13-17)18(24)10-9-16-14-23(7,8)26(15-16)20(27)28-22(4,5)6/h14-16,19,21,29H,12-13,17-18H2,1-11H3;11-13,16,18H,9-10,14-15,24H2,1-8H3/t19-,21?,34?;16-,18?/m00/s1.

What are the key properties of tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 883.34 g/mol, XLogP of 11.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 167605202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).