(2S,4S)-4-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C11H18FNO4 — CID 67017718

IUPAC(2S,4S)-4-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@]1(C)C(=O)O
InChIInChI=1S/C11H18FNO4/c1-10(2,3)17-9(16)13-6-7(12)5-11(13,4)8(14)15/h7H,5-6H2,1-4H3,(H,14,15)/t7-,11-/m0/s1
InChIKeyAMYPRFPCITYLTA-CPCISQLKSA-N
MW247.27 g/mol
LogP1.81
Rot. Bonds1

About (2S,4S)-4-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 67017718) has the molecular formula C11H18FNO4 and a molecular weight of 247.27 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID67017718
Molecular FormulaC11H18FNO4
Molecular Weight247.27 g/mol
Exact Mass247.12
IUPAC Name(2S,4S)-4-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@]1(C)C(=O)O
InChIInChI=1S/C11H18FNO4/c1-10(2,3)17-9(16)13-6-7(12)5-11(13,4)8(14)15/h7H,5-6H2,1-4H3,(H,14,15)/t7-,11-/m0/s1
InChIKeyAMYPRFPCITYLTA-CPCISQLKSA-N
XLogP1.81
TPSA66.84 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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 67017718) is (2S,4S)-4-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,4S)-4-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AMYPRFPCITYLTA-CPCISQLKSA-N. The full InChI is InChI=1S/C11H18FNO4/c1-10(2,3)17-9(16)13-6-7(12)5-11(13,4)8(14)15/h7H,5-6H2,1-4H3,(H,14,15)/t7-,11-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 247.27 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67017718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).