(2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C12H13BrFN3O3 — CID 118008198

IUPAC(2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCN(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)O)c1cncc(Br)c1
InChIInChI=1S/C12H13BrFN3O3/c1-16(9-2-7(13)4-15-5-9)11(18)10-3-8(14)6-17(10)12(19)20/h2,4-5,8,10H,3,6H2,1H3,(H,19,20)/t8-,10+/m1/s1
InChIKeySPNXQNUFEZGFOK-SCZZXKLOSA-N
MW346.16 g/mol
LogP1.90
Rot. Bonds2

About (2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 118008198) has the molecular formula C12H13BrFN3O3 and a molecular weight of 346.16 g/mol. Its IUPAC name is (2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID118008198
Molecular FormulaC12H13BrFN3O3
Molecular Weight346.16 g/mol
Exact Mass345.01
IUPAC Name(2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCN(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)O)c1cncc(Br)c1
InChIInChI=1S/C12H13BrFN3O3/c1-16(9-2-7(13)4-15-5-9)11(18)10-3-8(14)6-17(10)12(19)20/h2,4-5,8,10H,3,6H2,1H3,(H,19,20)/t8-,10+/m1/s1
InChIKeySPNXQNUFEZGFOK-SCZZXKLOSA-N
XLogP1.90
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 118008198) is (2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is CN(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)O)c1cncc(Br)c1.
What is the InChIKey of (2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is SPNXQNUFEZGFOK-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H13BrFN3O3/c1-16(9-2-7(13)4-15-5-9)11(18)10-3-8(14)6-17(10)12(19)20/h2,4-5,8,10H,3,6H2,1H3,(H,19,20)/t8-,10+/m1/s1.
What are the key properties of (2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 346.16 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118008198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).