tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C24H34F9N3O5 — CID 10746365

IUPACtert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-yl]-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)C(F)(F)F
InChIInChI=1S/C24H34F9N3O5/c1-11(2)14(16(37)21(25,26)22(27,28)23(29,30)24(31,32)33)34-17(38)13-9-8-10-36(13)18(39)15(12(3)4)35-19(40)41-20(5,6)7/h11-15H,8-10H2,1-7H3,(H,34,38)(H,35,40)/t13-,14?,15-/m0/s1
InChIKeyRTUWOXKDVWXWBE-LWEDLAQUSA-N
MW615.53 g/mol
LogP4.70
Rot. Bonds10

About tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 10746365) has the molecular formula C24H34F9N3O5 and a molecular weight of 615.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID10746365
Molecular FormulaC24H34F9N3O5
Molecular Weight615.53 g/mol
Exact Mass615.24
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-yl]-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)C(F)(F)F
InChIInChI=1S/C24H34F9N3O5/c1-11(2)14(16(37)21(25,26)22(27,28)23(29,30)24(31,32)33)34-17(38)13-9-8-10-36(13)18(39)15(12(3)4)35-19(40)41-20(5,6)7/h11-15H,8-10H2,1-7H3,(H,34,38)(H,35,40)/t13-,14?,15-/m0/s1
InChIKeyRTUWOXKDVWXWBE-LWEDLAQUSA-N
XLogP4.70
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.53
LogP ≤ 54.70
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-[(2S)-2-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 10746365) is tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-yl]-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)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is RTUWOXKDVWXWBE-LWEDLAQUSA-N. The full InChI is InChI=1S/C24H34F9N3O5/c1-11(2)14(16(37)21(25,26)22(27,28)23(29,30)24(31,32)33)34-17(38)13-9-8-10-36(13)18(39)15(12(3)4)35-19(40)41-20(5,6)7/h11-15H,8-10H2,1-7H3,(H,34,38)(H,35,40)/t13-,14?,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 615.53 g/mol, XLogP of 4.70, 10 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-[(2S)-2-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10746365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).