(2S,4R)-2-[(2,6-dichloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C12H12Cl2FN3O3 — CID 118008088

IUPAC(2S,4R)-2-[(2,6-dichloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCN(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)O)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C12H12Cl2FN3O3/c1-17(7-3-9(13)16-10(14)4-7)11(19)8-2-6(15)5-18(8)12(20)21/h3-4,6,8H,2,5H2,1H3,(H,20,21)/t6-,8+/m1/s1
InChIKeyUSIXYAVTTOWMRN-SVRRBLITSA-N
MW336.15 g/mol
LogP2.44
Rot. Bonds2

About (2S,4R)-2-[(2,6-dichloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[(2,6-dichloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 118008088) has the molecular formula C12H12Cl2FN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is (2S,4R)-2-[(2,6-dichloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(2,6-dichloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID118008088
Molecular FormulaC12H12Cl2FN3O3
Molecular Weight336.15 g/mol
Exact Mass335.02
IUPAC Name(2S,4R)-2-[(2,6-dichloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCN(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)O)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C12H12Cl2FN3O3/c1-17(7-3-9(13)16-10(14)4-7)11(19)8-2-6(15)5-18(8)12(20)21/h3-4,6,8H,2,5H2,1H3,(H,20,21)/t6-,8+/m1/s1
InChIKeyUSIXYAVTTOWMRN-SVRRBLITSA-N
XLogP2.44
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-2-[(2,6-dichloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008086
(2S,4R)-2-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008358
(2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 122439675
(2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 122455867
N-(2,6-dichloro-4-pyridinyl)-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide
CID 156131160
N-(2,6-dichloro-4-pyridinyl)-2,2,3,3,4,4-hexafluoro-N-methylpentanamide
CID 170315352
1-(2-Chlorophenyl)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pyrrolidin-2-one
CID 133372602
3-(2,6-Dichloropyridin-4-yl)-1-methyl-imidazolidine-2,4-dione
CID 22025305
1-(2,6-Dichloro-4-pyridinyl)pyrrolidin-2-one
CID 54331039
[(3R)-1-(2,6-dichloro-4-pyridinyl)pyrrolidin-3-yl]carbamic acid
CID 87438027
(2,6-Dichloro-4-pyridinyl)-methylcarbamic acid
CID 88092571
1-[4-(2,6-Dichloro-4-pyridinyl)piperazin-1-yl]ethanone
CID 132210769

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(2,6-dichloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(2,6-dichloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 118008088) is (2S,4R)-2-[(2,6-dichloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(2,6-dichloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(2,6-dichloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is CN(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)O)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of (2S,4R)-2-[(2,6-dichloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is USIXYAVTTOWMRN-SVRRBLITSA-N. The full InChI is InChI=1S/C12H12Cl2FN3O3/c1-17(7-3-9(13)16-10(14)4-7)11(19)8-2-6(15)5-18(8)12(20)21/h3-4,6,8H,2,5H2,1H3,(H,20,21)/t6-,8+/m1/s1.
What are the key properties of (2S,4R)-2-[(2,6-dichloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(2,6-dichloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 336.15 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(2,6-dichloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118008088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).