(5S)-5-[(6-fluoro-2H-pyridin-1-yl)methyl]pyrrolidine-1,2-dicarboxylic acid

C12H15FN2O4 — CID 67903990

IUPAC(5S)-5-[(6-fluoro-2H-pyridin-1-yl)methyl]pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)C1CC[C@@H](CN2CC=CC=C2F)N1C(=O)O
InChIInChI=1S/C12H15FN2O4/c13-10-3-1-2-6-14(10)7-8-4-5-9(11(16)17)15(8)12(18)19/h1-3,8-9H,4-7H2,(H,16,17)(H,18,19)/t8-,9?/m0/s1
InChIKeyLLYSQJCBCIUMTN-IENPIDJESA-N
MW270.26 g/mol
LogP1.26
Rot. Bonds3

About (5S)-5-[(6-fluoro-2H-pyridin-1-yl)methyl]pyrrolidine-1,2-dicarboxylic acid

(5S)-5-[(6-fluoro-2H-pyridin-1-yl)methyl]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 67903990) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is (5S)-5-[(6-fluoro-2H-pyridin-1-yl)methyl]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(5S)-5-[(6-fluoro-2H-pyridin-1-yl)methyl]pyrrolidine-1,2-dicarboxylic acid
PubChem CID67903990
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name(5S)-5-[(6-fluoro-2H-pyridin-1-yl)methyl]pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)C1CC[C@@H](CN2CC=CC=C2F)N1C(=O)O
InChIInChI=1S/C12H15FN2O4/c13-10-3-1-2-6-14(10)7-8-4-5-9(11(16)17)15(8)12(18)19/h1-3,8-9H,4-7H2,(H,16,17)(H,18,19)/t8-,9?/m0/s1
InChIKeyLLYSQJCBCIUMTN-IENPIDJESA-N
XLogP1.26
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-3,4,4a,5-tetrahydro-2H-quinoline-2-carboxylic acid
CID 154430045
piperidine-1,2,6-tricarboxylic acid
CID 22987898
5-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171338377
2-[6-(aminomethyl)-2H-pyridin-1-yl]acetic acid
CID 54213205
6-(hydroxymethyl)-2H-pyridine-1-carboxylic acid
CID 68792060
1,2,3,5-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid;hydrochloride
CID 141214757
(2R,5R)-2-methoxycarbonyl-5-propylpyrrolidine-1-carboxylic acid
CID 150419156
(2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 67460181
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid
CID 77223286
(2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 161467903
(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 151260950

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(6-fluoro-2H-pyridin-1-yl)methyl]pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (5S)-5-[(6-fluoro-2H-pyridin-1-yl)methyl]pyrrolidine-1,2-dicarboxylic acid (CID 67903990) is (5S)-5-[(6-fluoro-2H-pyridin-1-yl)methyl]pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (5S)-5-[(6-fluoro-2H-pyridin-1-yl)methyl]pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (5S)-5-[(6-fluoro-2H-pyridin-1-yl)methyl]pyrrolidine-1,2-dicarboxylic acid is O=C(O)C1CC[C@@H](CN2CC=CC=C2F)N1C(=O)O.
What is the InChIKey of (5S)-5-[(6-fluoro-2H-pyridin-1-yl)methyl]pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is LLYSQJCBCIUMTN-IENPIDJESA-N. The full InChI is InChI=1S/C12H15FN2O4/c13-10-3-1-2-6-14(10)7-8-4-5-9(11(16)17)15(8)12(18)19/h1-3,8-9H,4-7H2,(H,16,17)(H,18,19)/t8-,9?/m0/s1.
What are the key properties of (5S)-5-[(6-fluoro-2H-pyridin-1-yl)methyl]pyrrolidine-1,2-dicarboxylic acid?
(5S)-5-[(6-fluoro-2H-pyridin-1-yl)methyl]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 270.26 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(6-fluoro-2H-pyridin-1-yl)methyl]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 67903990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).