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

C12H12ClF2N3O3 — CID 122455867

IUPAC(2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCN(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)O)c1cc(Cl)ncc1F
InChIInChI=1S/C12H12ClF2N3O3/c1-17(8-3-10(13)16-4-7(8)15)11(19)9-2-6(14)5-18(9)12(20)21/h3-4,6,9H,2,5H2,1H3,(H,20,21)/t6-,9+/m1/s1
InChIKeyQBNUDCTYTMZOPI-MUWHJKNJSA-N
MW319.70 g/mol
LogP1.93
Rot. Bonds2

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

(2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 122455867) has the molecular formula C12H12ClF2N3O3 and a molecular weight of 319.70 g/mol. Its IUPAC name is (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID122455867
Molecular FormulaC12H12ClF2N3O3
Molecular Weight319.70 g/mol
Exact Mass319.05
IUPAC Name(2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCN(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)O)c1cc(Cl)ncc1F
InChIInChI=1S/C12H12ClF2N3O3/c1-17(8-3-10(13)16-4-7(8)15)11(19)9-2-6(14)5-18(9)12(20)21/h3-4,6,9H,2,5H2,1H3,(H,20,21)/t6-,9+/m1/s1
InChIKeyQBNUDCTYTMZOPI-MUWHJKNJSA-N
XLogP1.93
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 51.93
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)-1-acetyl-N-(3-fluoro-4-pyridinyl)pyrrolidine-2-carboxamide
CID 91660326
(3S)-3-[(3-chloro-4-pyridinyl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 97584471
(2S)-1-(3-chloro-4-pyridinyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 99857394
(2-Chloro-5-fluoro-4-pyridinyl)-methylcarbamic acid
CID 87649472
(2-Chloro-3-fluoro-4-pyridinyl)-(3-oxopropyl)carbamic acid
CID 89405900
Tert-butyl-(2-chloro-3-fluoro-4-pyridinyl)carbamic acid
CID 89536960
Tert-butyl-(2-chloro-5-fluoro-4-pyridinyl)carbamic acid
CID 89537835
(2S,4R)-2-[(2,6-dichloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008088
(2S,4R)-2-[(2-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008356
(2S,4R)-2-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008358
(2S,4R)-2-[(2-bromo-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 122439660
(2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 122439675

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 122455867) is (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is CN(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)O)c1cc(Cl)ncc1F.
What is the InChIKey of (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is QBNUDCTYTMZOPI-MUWHJKNJSA-N. The full InChI is InChI=1S/C12H12ClF2N3O3/c1-17(8-3-10(13)16-4-7(8)15)11(19)9-2-6(14)5-18(9)12(20)21/h3-4,6,9H,2,5H2,1H3,(H,20,21)/t6-,9+/m1/s1.
What are the key properties of (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 319.70 g/mol, XLogP of 1.93, 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-chloro-5-fluoro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122455867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).