tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,5,5,5-pentafluoro-2-methyl-3-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C21H32F5N3O5 — CID 10028968

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,5,5,5-pentafluoro-2-methyl-3-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H32F5N3O5/c1-11(2)13(27-17(33)34-18(3,4)5)15(31)29-10-8-9-12(29)14(30)28-19(6,7)16(32)20(22,23)21(24,25)26/h11-13H,8-10H2,1-7H3,(H,27,33)(H,28,30)/t12-,13-/m0/s1
InChIKeyBANIVQUQRTYNPA-STQMWFEESA-N
MW501.49 g/mol
LogP3.19
Rot. Bonds7

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,5,5,5-pentafluoro-2-methyl-3-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,5,5,5-pentafluoro-2-methyl-3-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 10028968) has the molecular formula C21H32F5N3O5 and a molecular weight of 501.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,5,5,5-pentafluoro-2-methyl-3-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,5,5,5-pentafluoro-2-methyl-3-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID10028968
Molecular FormulaC21H32F5N3O5
Molecular Weight501.49 g/mol
Exact Mass501.23
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,5,5,5-pentafluoro-2-methyl-3-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H32F5N3O5/c1-11(2)13(27-17(33)34-18(3,4)5)15(31)29-10-8-9-12(29)14(30)28-19(6,7)16(32)20(22,23)21(24,25)26/h11-13H,8-10H2,1-7H3,(H,27,33)(H,28,30)/t12-,13-/m0/s1
InChIKeyBANIVQUQRTYNPA-STQMWFEESA-N
XLogP3.19
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,5,5,5-pentafluoro-2-methyl-3-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,5,5,5-pentafluoro-2-methyl-3-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,5,5,5-pentafluoro-2-methyl-3-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 10028968) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,5,5,5-pentafluoro-2-methyl-3-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,5,5,5-pentafluoro-2-methyl-3-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,5,5,5-pentafluoro-2-methyl-3-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,5,5,5-pentafluoro-2-methyl-3-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is BANIVQUQRTYNPA-STQMWFEESA-N. The full InChI is InChI=1S/C21H32F5N3O5/c1-11(2)13(27-17(33)34-18(3,4)5)15(31)29-10-8-9-12(29)14(30)28-19(6,7)16(32)20(22,23)21(24,25)26/h11-13H,8-10H2,1-7H3,(H,27,33)(H,28,30)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,5,5,5-pentafluoro-2-methyl-3-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,5,5,5-pentafluoro-2-methyl-3-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 501.49 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4,4,5,5,5-pentafluoro-2-methyl-3-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 10028968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).