2-[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid

C11H18FNO4 — CID 58778726

IUPAC2-[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CC(=O)O
InChIInChI=1S/C11H18FNO4/c1-11(2,3)17-10(16)13-6-7(12)4-8(13)5-9(14)15/h7-8H,4-6H2,1-3H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyGASMYJSLVLZJBR-YUMQZZPRSA-N
MW247.27 g/mol
LogP1.81
Rot. Bonds2

About 2-[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid

2-[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid (PubChem CID 58778726) has the molecular formula C11H18FNO4 and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
PubChem CID58778726
Molecular FormulaC11H18FNO4
Molecular Weight247.27 g/mol
Exact Mass247.12
IUPAC Name2-[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CC(=O)O
InChIInChI=1S/C11H18FNO4/c1-11(2,3)17-10(16)13-6-7(12)4-8(13)5-9(14)15/h7-8H,4-6H2,1-3H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyGASMYJSLVLZJBR-YUMQZZPRSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 2-[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid (CID 58778726) is 2-[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is GASMYJSLVLZJBR-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18FNO4/c1-11(2,3)17-10(16)13-6-7(12)4-8(13)5-9(14)15/h7-8H,4-6H2,1-3H3,(H,14,15)/t7-,8-/m0/s1.
What are the key properties of 2-[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
2-[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 247.27 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58778726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).