(3S,4R)-4-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-oxopyrrolidine-3-carboxylic acid

C17H20F2N2O5 — CID 118132809

IUPAC(3S,4R)-4-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)c([C@@H]2CNC(=O)[C@H]2C(=O)O)c(F)c1
InChIInChI=1S/C17H20F2N2O5/c1-17(2,3)26-16(25)21(4)8-5-10(18)12(11(19)6-8)9-7-20-14(22)13(9)15(23)24/h5-6,9,13H,7H2,1-4H3,(H,20,22)(H,23,24)/t9-,13-/m0/s1
InChIKeyFLNSLKAEYPXSIE-ZANVPECISA-N
MW370.35 g/mol
LogP2.25
Rot. Bonds3

About (3S,4R)-4-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-oxopyrrolidine-3-carboxylic acid

(3S,4R)-4-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 118132809) has the molecular formula C17H20F2N2O5 and a molecular weight of 370.35 g/mol. Its IUPAC name is (3S,4R)-4-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-oxopyrrolidine-3-carboxylic acid
PubChem CID118132809
Molecular FormulaC17H20F2N2O5
Molecular Weight370.35 g/mol
Exact Mass370.13
IUPAC Name(3S,4R)-4-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)c([C@@H]2CNC(=O)[C@H]2C(=O)O)c(F)c1
InChIInChI=1S/C17H20F2N2O5/c1-17(2,3)26-16(25)21(4)8-5-10(18)12(11(19)6-8)9-7-20-14(22)13(9)15(23)24/h5-6,9,13H,7H2,1-4H3,(H,20,22)(H,23,24)/t9-,13-/m0/s1
InChIKeyFLNSLKAEYPXSIE-ZANVPECISA-N
XLogP2.25
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-oxopyrrolidine-3-carboxylic acid (CID 118132809) is (3S,4R)-4-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-oxopyrrolidine-3-carboxylic acid is CN(C(=O)OC(C)(C)C)c1cc(F)c([C@@H]2CNC(=O)[C@H]2C(=O)O)c(F)c1.
What is the InChIKey of (3S,4R)-4-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is FLNSLKAEYPXSIE-ZANVPECISA-N. The full InChI is InChI=1S/C17H20F2N2O5/c1-17(2,3)26-16(25)21(4)8-5-10(18)12(11(19)6-8)9-7-20-14(22)13(9)15(23)24/h5-6,9,13H,7H2,1-4H3,(H,20,22)(H,23,24)/t9-,13-/m0/s1.
What are the key properties of (3S,4R)-4-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-oxopyrrolidine-3-carboxylic acid?
(3S,4R)-4-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 370.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118132809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).