tert-butyl N-[(2S)-1-[(2S)-2-[(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C23H34F7N3O5 — CID 10674492

IUPACtert-butyl N-[(2S)-1-[(2S)-2-[(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H34F7N3O5/c1-11(2)14(16(34)21(24,25)22(26,27)23(28,29)30)31-17(35)13-9-8-10-33(13)18(36)15(12(3)4)32-19(37)38-20(5,6)7/h11-15H,8-10H2,1-7H3,(H,31,35)(H,32,37)/t13-,14?,15-/m0/s1
InChIKeyVQOMTGYZRICFQK-LWEDLAQUSA-N
MW565.53 g/mol
LogP4.07
Rot. Bonds9

About tert-butyl N-[(2S)-1-[(2S)-2-[(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-[(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10674492) has the molecular formula C23H34F7N3O5 and a molecular weight of 565.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-[(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID10674492
Molecular FormulaC23H34F7N3O5
Molecular Weight565.53 g/mol
Exact Mass565.24
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-[(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H34F7N3O5/c1-11(2)14(16(34)21(24,25)22(26,27)23(28,29)30)31-17(35)13-9-8-10-33(13)18(36)15(12(3)4)32-19(37)38-20(5,6)7/h11-15H,8-10H2,1-7H3,(H,31,35)(H,32,37)/t13-,14?,15-/m0/s1
InChIKeyVQOMTGYZRICFQK-LWEDLAQUSA-N
XLogP4.07
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.53
LogP ≤ 54.07
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)-1-[(2S)-2-[(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10674492) is tert-butyl N-[(2S)-1-[(2S)-2-[(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VQOMTGYZRICFQK-LWEDLAQUSA-N. The full InChI is InChI=1S/C23H34F7N3O5/c1-11(2)14(16(34)21(24,25)22(26,27)23(28,29)30)31-17(35)13-9-8-10-33(13)18(36)15(12(3)4)32-19(37)38-20(5,6)7/h11-15H,8-10H2,1-7H3,(H,31,35)(H,32,37)/t13-,14?,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-[(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 565.53 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-[(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10674492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).