tert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C28H43F2NO6 — CID 58262883

IUPACtert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESC=CCCC(=O)C(=O)C(CCC)CC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H43F2NO6/c1-9-11-13-21(32)24(35)18(12-10-2)14-22(33)20-16-28(29,30)17-31(20)25(36)19(26(3,4)5)15-23(34)37-27(6,7)8/h9,18-20H,1,10-17H2,2-8H3/t18?,19-,20+/m1/s1
InChIKeyNHHFPXSLHDPTQL-HUSUDBNBSA-N
MW527.65 g/mol
LogP5.10
Rot. Bonds13

About tert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

tert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 58262883) has the molecular formula C28H43F2NO6 and a molecular weight of 527.65 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
PubChem CID58262883
Molecular FormulaC28H43F2NO6
Molecular Weight527.65 g/mol
Exact Mass527.31
IUPAC Nametert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESC=CCCC(=O)C(=O)C(CCC)CC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H43F2NO6/c1-9-11-13-21(32)24(35)18(12-10-2)14-22(33)20-16-28(29,30)17-31(20)25(36)19(26(3,4)5)15-23(34)37-27(6,7)8/h9,18-20H,1,10-17H2,2-8H3/t18?,19-,20+/m1/s1
InChIKeyNHHFPXSLHDPTQL-HUSUDBNBSA-N
XLogP5.10
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The IUPAC name of tert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 58262883) is tert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The canonical SMILES for tert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is C=CCCC(=O)C(=O)C(CCC)CC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The InChIKey is NHHFPXSLHDPTQL-HUSUDBNBSA-N. The full InChI is InChI=1S/C28H43F2NO6/c1-9-11-13-21(32)24(35)18(12-10-2)14-22(33)20-16-28(29,30)17-31(20)25(36)19(26(3,4)5)15-23(34)37-27(6,7)8/h9,18-20H,1,10-17H2,2-8H3/t18?,19-,20+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
tert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 527.65 g/mol, XLogP of 5.10, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 58262883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).