(2S,4R)-4-(3,4-difluorophenyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C16H19F2NO5 — CID 139554174

IUPAC(2S,4R)-4-(3,4-difluorophenyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@](O)(c2ccc(F)c(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C16H19F2NO5/c1-15(2,3)24-14(22)19-8-16(23,7-12(19)13(20)21)9-4-5-10(17)11(18)6-9/h4-6,12,23H,7-8H2,1-3H3,(H,20,21)/t12-,16-/m0/s1
InChIKeyGBNVSONLMAGWOU-LRDDRELGSA-N
MW343.33 g/mol
LogP2.25
Rot. Bonds2

About (2S,4R)-4-(3,4-difluorophenyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(3,4-difluorophenyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 139554174) has the molecular formula C16H19F2NO5 and a molecular weight of 343.33 g/mol. Its IUPAC name is (2S,4R)-4-(3,4-difluorophenyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(3,4-difluorophenyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID139554174
Molecular FormulaC16H19F2NO5
Molecular Weight343.33 g/mol
Exact Mass343.12
IUPAC Name(2S,4R)-4-(3,4-difluorophenyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@](O)(c2ccc(F)c(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C16H19F2NO5/c1-15(2,3)24-14(22)19-8-16(23,7-12(19)13(20)21)9-4-5-10(17)11(18)6-9/h4-6,12,23H,7-8H2,1-3H3,(H,20,21)/t12-,16-/m0/s1
InChIKeyGBNVSONLMAGWOU-LRDDRELGSA-N
XLogP2.25
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(3,4-difluorophenyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(3,4-difluorophenyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 139554174) is (2S,4R)-4-(3,4-difluorophenyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(3,4-difluorophenyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(3,4-difluorophenyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@](O)(c2ccc(F)c(F)c2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-(3,4-difluorophenyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GBNVSONLMAGWOU-LRDDRELGSA-N. The full InChI is InChI=1S/C16H19F2NO5/c1-15(2,3)24-14(22)19-8-16(23,7-12(19)13(20)21)9-4-5-10(17)11(18)6-9/h4-6,12,23H,7-8H2,1-3H3,(H,20,21)/t12-,16-/m0/s1.
What are the key properties of (2S,4R)-4-(3,4-difluorophenyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(3,4-difluorophenyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 343.33 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(3,4-difluorophenyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139554174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).