(4R)-4-(3-bromo-2,6-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C16H18BrF2NO4 — CID 154638360

IUPAC(4R)-4-(3-bromo-2,6-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2c(F)ccc(Br)c2F)CC1C(=O)O
InChIInChI=1S/C16H18BrF2NO4/c1-16(2,3)24-15(23)20-7-8(6-11(20)14(21)22)12-10(18)5-4-9(17)13(12)19/h4-5,8,11H,6-7H2,1-3H3,(H,21,22)/t8-,11?/m0/s1
InChIKeySTCHPFKGKXUFAD-YMNIQAILSA-N
MW406.22 g/mol
LogP3.90
Rot. Bonds2

About (4R)-4-(3-bromo-2,6-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(4R)-4-(3-bromo-2,6-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 154638360) has the molecular formula C16H18BrF2NO4 and a molecular weight of 406.22 g/mol. Its IUPAC name is (4R)-4-(3-bromo-2,6-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-(3-bromo-2,6-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID154638360
Molecular FormulaC16H18BrF2NO4
Molecular Weight406.22 g/mol
Exact Mass405.04
IUPAC Name(4R)-4-(3-bromo-2,6-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2c(F)ccc(Br)c2F)CC1C(=O)O
InChIInChI=1S/C16H18BrF2NO4/c1-16(2,3)24-15(23)20-7-8(6-11(20)14(21)22)12-10(18)5-4-9(17)13(12)19/h4-5,8,11H,6-7H2,1-3H3,(H,21,22)/t8-,11?/m0/s1
InChIKeySTCHPFKGKXUFAD-YMNIQAILSA-N
XLogP3.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-bromo-2,6-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (4R)-4-(3-bromo-2,6-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 154638360) is (4R)-4-(3-bromo-2,6-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4R)-4-(3-bromo-2,6-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (4R)-4-(3-bromo-2,6-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](c2c(F)ccc(Br)c2F)CC1C(=O)O.
What is the InChIKey of (4R)-4-(3-bromo-2,6-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is STCHPFKGKXUFAD-YMNIQAILSA-N. The full InChI is InChI=1S/C16H18BrF2NO4/c1-16(2,3)24-15(23)20-7-8(6-11(20)14(21)22)12-10(18)5-4-9(17)13(12)19/h4-5,8,11H,6-7H2,1-3H3,(H,21,22)/t8-,11?/m0/s1.
What are the key properties of (4R)-4-(3-bromo-2,6-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(4R)-4-(3-bromo-2,6-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 406.22 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-bromo-2,6-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154638360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).