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

C12H20FNO4 — CID 130457383

IUPAC(2R,4R)-2-ethyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO4/c1-5-12(9(15)16)6-8(13)7-14(12)10(17)18-11(2,3)4/h8H,5-7H2,1-4H3,(H,15,16)/t8-,12-/m1/s1
InChIKeyVNUFWQTYDOOWCK-PRHODGIISA-N
MW261.29 g/mol
LogP2.20
Rot. Bonds2

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

(2R,4R)-2-ethyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 130457383) has the molecular formula C12H20FNO4 and a molecular weight of 261.29 g/mol. Its IUPAC name is (2R,4R)-2-ethyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-ethyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID130457383
Molecular FormulaC12H20FNO4
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Name(2R,4R)-2-ethyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@]1(C(=O)O)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO4/c1-5-12(9(15)16)6-8(13)7-14(12)10(17)18-11(2,3)4/h8H,5-7H2,1-4H3,(H,15,16)/t8-,12-/m1/s1
InChIKeyVNUFWQTYDOOWCK-PRHODGIISA-N
XLogP2.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-ethyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-2-ethyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 130457383) is (2R,4R)-2-ethyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-ethyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-2-ethyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC[C@]1(C(=O)O)C[C@@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of (2R,4R)-2-ethyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VNUFWQTYDOOWCK-PRHODGIISA-N. The full InChI is InChI=1S/C12H20FNO4/c1-5-12(9(15)16)6-8(13)7-14(12)10(17)18-11(2,3)4/h8H,5-7H2,1-4H3,(H,15,16)/t8-,12-/m1/s1.
What are the key properties of (2R,4R)-2-ethyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2R,4R)-2-ethyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 261.29 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-ethyl-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130457383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).