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

C12H13ClFN3O3 — CID 118008358

IUPAC(2S,4R)-2-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCN(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)O)c1ccnc(Cl)c1
InChIInChI=1S/C12H13ClFN3O3/c1-16(8-2-3-15-10(13)5-8)11(18)9-4-7(14)6-17(9)12(19)20/h2-3,5,7,9H,4,6H2,1H3,(H,19,20)/t7-,9+/m1/s1
InChIKeyWAZGKXOXUKJVMB-APPZFPTMSA-N
MW301.70 g/mol
LogP1.79
Rot. Bonds2

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

(2S,4R)-2-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 118008358) has the molecular formula C12H13ClFN3O3 and a molecular weight of 301.70 g/mol. Its IUPAC name is (2S,4R)-2-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID118008358
Molecular FormulaC12H13ClFN3O3
Molecular Weight301.70 g/mol
Exact Mass301.06
IUPAC Name(2S,4R)-2-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCN(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)O)c1ccnc(Cl)c1
InChIInChI=1S/C12H13ClFN3O3/c1-16(8-2-3-15-10(13)5-8)11(18)9-4-7(14)6-17(9)12(19)20/h2-3,5,7,9H,4,6H2,1H3,(H,19,20)/t7-,9+/m1/s1
InChIKeyWAZGKXOXUKJVMB-APPZFPTMSA-N
XLogP1.79
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 51.79
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

1-(4-chlorophenyl)-5-methyl-4-[3-(1H-pyrrol-1-yl)propanoyl]-2-piperazinone
CID 70704402
3-Chloro-1-(2-chloro-4-pyridinyl)-4-(dimethylamino)pyrrole-2,5-dione
CID 16654825
[1-(3-Chloro-4-pyridinyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 71862278
(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
(2S)-N-ethyl-2-(2-oxopyrrolidin-1-yl)-N-pyridin-4-ylbutanamide
CID 164640746
Tert-butyl 2-[(4-chloropyridin-2-yl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 66832593
tert-butyl (2S)-2-[(4-chloropyridin-2-yl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 68062476
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 118008358) is (2S,4R)-2-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is CN(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)O)c1ccnc(Cl)c1.
What is the InChIKey of (2S,4R)-2-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is WAZGKXOXUKJVMB-APPZFPTMSA-N. The full InChI is InChI=1S/C12H13ClFN3O3/c1-16(8-2-3-15-10(13)5-8)11(18)9-4-7(14)6-17(9)12(19)20/h2-3,5,7,9H,4,6H2,1H3,(H,19,20)/t7-,9+/m1/s1.
What are the key properties of (2S,4R)-2-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 301.70 g/mol, XLogP of 1.79, 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-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118008358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).