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

C25H37F9N3O5+ — CID 56986828

IUPACtert-butyl N-[(2S)-3-methyl-1-[(2R)-2-methyl-1-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)[N+]1(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CCC[C@H]1C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H36F9N3O5/c1-12(2)15(17(38)22(26,27)23(28,29)24(30,31)25(32,33)34)35-19(40)37(11-9-10-14(37)5)18(39)16(13(3)4)36-20(41)42-21(6,7)8/h12-16H,9-11H2,1-8H3,(H-,35,36,40,41)/p+1/t14-,15?,16+,37?/m1/s1
InChIKeyFXTYSKABTJUEQG-WEENWOEDSA-O
MW630.57 g/mol
LogP5.83
Rot. Bonds9

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

tert-butyl N-[(2S)-3-methyl-1-[(2R)-2-methyl-1-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 56986828) has the molecular formula C25H37F9N3O5+ and a molecular weight of 630.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-[(2R)-2-methyl-1-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-[(2R)-2-methyl-1-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID56986828
Molecular FormulaC25H37F9N3O5+
Molecular Weight630.57 g/mol
Exact Mass630.26
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-[(2R)-2-methyl-1-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)[N+]1(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CCC[C@H]1C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H36F9N3O5/c1-12(2)15(17(38)22(26,27)23(28,29)24(30,31)25(32,33)34)35-19(40)37(11-9-10-14(37)5)18(39)16(13(3)4)36-20(41)42-21(6,7)8/h12-16H,9-11H2,1-8H3,(H-,35,36,40,41)/p+1/t14-,15?,16+,37?/m1/s1
InChIKeyFXTYSKABTJUEQG-WEENWOEDSA-O
XLogP5.83
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.57
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

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{(S)-2-Methyl-1-[(S)-2-(3,3,4,4,4-pentafluoro-1,1-dimethyl-2-oxo-butylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-carbamic acid tert-butyl ester
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Boc-Val-Pro-Val-CF2CF3
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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
tert-butyl N-[(2S)-3-methyl-1-[[1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidine-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate
CID 53695864
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[[(2S)-1-(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53991699
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate
CID 54153623

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(2R)-2-methyl-1-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(2R)-2-methyl-1-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate (CID 56986828) is tert-butyl N-[(2S)-3-methyl-1-[(2R)-2-methyl-1-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-[(2R)-2-methyl-1-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-[(2R)-2-methyl-1-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)[N+]1(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CCC[C@H]1C)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-[(2R)-2-methyl-1-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is FXTYSKABTJUEQG-WEENWOEDSA-O. The full InChI is InChI=1S/C25H36F9N3O5/c1-12(2)15(17(38)22(26,27)23(28,29)24(30,31)25(32,33)34)35-19(40)37(11-9-10-14(37)5)18(39)16(13(3)4)36-20(41)42-21(6,7)8/h12-16H,9-11H2,1-8H3,(H-,35,36,40,41)/p+1/t14-,15?,16+,37?/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-[(2R)-2-methyl-1-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-[(2R)-2-methyl-1-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 630.57 g/mol, XLogP of 5.83, 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)-3-methyl-1-[(2R)-2-methyl-1-[(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)carbamoyl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56986828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).