methyl N-[1-[4-fluoro-2-(2-methylsulfanylethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C15H26FN3O4S — CID 163753687

IUPACmethyl N-[1-[4-fluoro-2-(2-methylsulfanylethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC(F)CC1C(=O)NCCSC)C(C)C
InChIInChI=1S/C15H26FN3O4S/c1-9(2)12(18-15(22)23-3)14(21)19-8-10(16)7-11(19)13(20)17-5-6-24-4/h9-12H,5-8H2,1-4H3,(H,17,20)(H,18,22)
InChIKeyLSEUXGKGKFHBRR-UHFFFAOYSA-N
MW363.46 g/mol
LogP0.79
Rot. Bonds7

About methyl N-[1-[4-fluoro-2-(2-methylsulfanylethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[4-fluoro-2-(2-methylsulfanylethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163753687) has the molecular formula C15H26FN3O4S and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl N-[1-[4-fluoro-2-(2-methylsulfanylethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-fluoro-2-(2-methylsulfanylethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID163753687
Molecular FormulaC15H26FN3O4S
Molecular Weight363.46 g/mol
Exact Mass363.16
IUPAC Namemethyl N-[1-[4-fluoro-2-(2-methylsulfanylethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC(F)CC1C(=O)NCCSC)C(C)C
InChIInChI=1S/C15H26FN3O4S/c1-9(2)12(18-15(22)23-3)14(21)19-8-10(16)7-11(19)13(20)17-5-6-24-4/h9-12H,5-8H2,1-4H3,(H,17,20)(H,18,22)
InChIKeyLSEUXGKGKFHBRR-UHFFFAOYSA-N
XLogP0.79
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-fluoro-2-(2-methylsulfanylethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[4-fluoro-2-(2-methylsulfanylethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163753687) is methyl N-[1-[4-fluoro-2-(2-methylsulfanylethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-fluoro-2-(2-methylsulfanylethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-fluoro-2-(2-methylsulfanylethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC(F)CC1C(=O)NCCSC)C(C)C.
What is the InChIKey of methyl N-[1-[4-fluoro-2-(2-methylsulfanylethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LSEUXGKGKFHBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26FN3O4S/c1-9(2)12(18-15(22)23-3)14(21)19-8-10(16)7-11(19)13(20)17-5-6-24-4/h9-12H,5-8H2,1-4H3,(H,17,20)(H,18,22).
What are the key properties of methyl N-[1-[4-fluoro-2-(2-methylsulfanylethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[4-fluoro-2-(2-methylsulfanylethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 363.46 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-fluoro-2-(2-methylsulfanylethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163753687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).