[(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid

C11H16F4N2O3 — CID 87959146

IUPAC[(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid
SMILESCC[C@H](C)[C@H](NC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C11H16F4N2O3/c1-3-6(2)7(16-9(19)20)8(18)17-4-10(12,13)11(14,15)5-17/h6-7,16H,3-5H2,1-2H3,(H,19,20)/t6-,7-/m0/s1
InChIKeyBYCJBRNRBBLUOA-BQBZGAKWSA-N
MW300.25 g/mol
LogP1.78
Rot. Bonds4

About [(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid

[(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid (PubChem CID 87959146) has the molecular formula C11H16F4N2O3 and a molecular weight of 300.25 g/mol. Its IUPAC name is [(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid
PubChem CID87959146
Molecular FormulaC11H16F4N2O3
Molecular Weight300.25 g/mol
Exact Mass300.11
IUPAC Name[(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid
SMILESCC[C@H](C)[C@H](NC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C11H16F4N2O3/c1-3-6(2)7(16-9(19)20)8(18)17-4-10(12,13)11(14,15)5-17/h6-7,16H,3-5H2,1-2H3,(H,19,20)/t6-,7-/m0/s1
InChIKeyBYCJBRNRBBLUOA-BQBZGAKWSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid 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 [(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid (CID 87959146) is [(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid is CC[C@H](C)[C@H](NC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of [(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid?
The InChIKey is BYCJBRNRBBLUOA-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H16F4N2O3/c1-3-6(2)7(16-9(19)20)8(18)17-4-10(12,13)11(14,15)5-17/h6-7,16H,3-5H2,1-2H3,(H,19,20)/t6-,7-/m0/s1.
What are the key properties of [(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid?
[(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid has a molecular weight of 300.25 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid is sourced from PubChem (CID 87959146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).