(2S,4S)-1-tert-butyl-2-carboxy-4-fluoro-2-methylpyrrolidin-1-ium-1-carboxylate

C11H18FNO4 — CID 173039426

IUPAC(2S,4S)-1-tert-butyl-2-carboxy-4-fluoro-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])C[C@@H](F)C[C@@]1(C)C(=O)O
InChIInChI=1S/C11H18FNO4/c1-10(2,3)13(9(16)17)6-7(12)5-11(13,4)8(14)15/h7H,5-6H2,1-4H3,(H-,14,15,16,17)/t7-,11-,13?/m0/s1
InChIKeyVNIPDSQXIAFATB-NNIREMJHSA-N
MW247.27 g/mol
LogP0.53
Rot. Bonds1

About (2S,4S)-1-tert-butyl-2-carboxy-4-fluoro-2-methylpyrrolidin-1-ium-1-carboxylate

(2S,4S)-1-tert-butyl-2-carboxy-4-fluoro-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 173039426) has the molecular formula C11H18FNO4 and a molecular weight of 247.27 g/mol. Its IUPAC name is (2S,4S)-1-tert-butyl-2-carboxy-4-fluoro-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2S,4S)-1-tert-butyl-2-carboxy-4-fluoro-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID173039426
Molecular FormulaC11H18FNO4
Molecular Weight247.27 g/mol
Exact Mass247.12
IUPAC Name(2S,4S)-1-tert-butyl-2-carboxy-4-fluoro-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])C[C@@H](F)C[C@@]1(C)C(=O)O
InChIInChI=1S/C11H18FNO4/c1-10(2,3)13(9(16)17)6-7(12)5-11(13,4)8(14)15/h7H,5-6H2,1-4H3,(H-,14,15,16,17)/t7-,11-,13?/m0/s1
InChIKeyVNIPDSQXIAFATB-NNIREMJHSA-N
XLogP0.53
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-tert-butyl-2-carboxy-4-fluoro-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2S,4S)-1-tert-butyl-2-carboxy-4-fluoro-2-methylpyrrolidin-1-ium-1-carboxylate (CID 173039426) is (2S,4S)-1-tert-butyl-2-carboxy-4-fluoro-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2S,4S)-1-tert-butyl-2-carboxy-4-fluoro-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2S,4S)-1-tert-butyl-2-carboxy-4-fluoro-2-methylpyrrolidin-1-ium-1-carboxylate is CC(C)(C)[N+]1(C(=O)[O-])C[C@@H](F)C[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,4S)-1-tert-butyl-2-carboxy-4-fluoro-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is VNIPDSQXIAFATB-NNIREMJHSA-N. The full InChI is InChI=1S/C11H18FNO4/c1-10(2,3)13(9(16)17)6-7(12)5-11(13,4)8(14)15/h7H,5-6H2,1-4H3,(H-,14,15,16,17)/t7-,11-,13?/m0/s1.
What are the key properties of (2S,4S)-1-tert-butyl-2-carboxy-4-fluoro-2-methylpyrrolidin-1-ium-1-carboxylate?
(2S,4S)-1-tert-butyl-2-carboxy-4-fluoro-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 247.27 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-tert-butyl-2-carboxy-4-fluoro-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 173039426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).