(2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid

C13H22FNO5 — CID 122494704

IUPAC(2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid
SMILESC[C@@H](C(=O)O)[C@@H](O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO5/c1-7(11(17)18)10(16)9-5-8(14)6-15(9)12(19)20-13(2,3)4/h7-10,16H,5-6H2,1-4H3,(H,17,18)/t7-,8+,9+,10-/m1/s1
InChIKeyFVMCGJOWQWIBKU-XFWSIPNHSA-N
MW291.32 g/mol
LogP1.42
Rot. Bonds3

About (2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid

(2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 122494704) has the molecular formula C13H22FNO5 and a molecular weight of 291.32 g/mol. Its IUPAC name is (2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid
PubChem CID122494704
Molecular FormulaC13H22FNO5
Molecular Weight291.32 g/mol
Exact Mass291.15
IUPAC Name(2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid
SMILESC[C@@H](C(=O)O)[C@@H](O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO5/c1-7(11(17)18)10(16)9-5-8(14)6-15(9)12(19)20-13(2,3)4/h7-10,16H,5-6H2,1-4H3,(H,17,18)/t7-,8+,9+,10-/m1/s1
InChIKeyFVMCGJOWQWIBKU-XFWSIPNHSA-N
XLogP1.42
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid (CID 122494704) is (2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid is C[C@@H](C(=O)O)[C@@H](O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of (2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is FVMCGJOWQWIBKU-XFWSIPNHSA-N. The full InChI is InChI=1S/C13H22FNO5/c1-7(11(17)18)10(16)9-5-8(14)6-15(9)12(19)20-13(2,3)4/h7-10,16H,5-6H2,1-4H3,(H,17,18)/t7-,8+,9+,10-/m1/s1.
What are the key properties of (2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid?
(2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 291.32 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122494704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).