(3S)-3-fluoro-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid

C11H14FN3O4 — CID 129467681

IUPAC(3S)-3-fluoro-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCN1N=C(C(=O)N2CC[C@@](F)(C(=O)O)C2)CCC1=O
InChIInChI=1S/C11H14FN3O4/c1-14-8(16)3-2-7(13-14)9(17)15-5-4-11(12,6-15)10(18)19/h2-6H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyHODISTARJZJJAY-NSHDSACASA-N
MW271.25 g/mol
LogP-0.38
Rot. Bonds2

About (3S)-3-fluoro-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid

(3S)-3-fluoro-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 129467681) has the molecular formula C11H14FN3O4 and a molecular weight of 271.25 g/mol. Its IUPAC name is (3S)-3-fluoro-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-fluoro-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID129467681
Molecular FormulaC11H14FN3O4
Molecular Weight271.25 g/mol
Exact Mass271.10
IUPAC Name(3S)-3-fluoro-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCN1N=C(C(=O)N2CC[C@@](F)(C(=O)O)C2)CCC1=O
InChIInChI=1S/C11H14FN3O4/c1-14-8(16)3-2-7(13-14)9(17)15-5-4-11(12,6-15)10(18)19/h2-6H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyHODISTARJZJJAY-NSHDSACASA-N
XLogP-0.38
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoro-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-fluoro-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 129467681) is (3S)-3-fluoro-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-fluoro-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-fluoro-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid is CN1N=C(C(=O)N2CC[C@@](F)(C(=O)O)C2)CCC1=O.
What is the InChIKey of (3S)-3-fluoro-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HODISTARJZJJAY-NSHDSACASA-N. The full InChI is InChI=1S/C11H14FN3O4/c1-14-8(16)3-2-7(13-14)9(17)15-5-4-11(12,6-15)10(18)19/h2-6H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (3S)-3-fluoro-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid?
(3S)-3-fluoro-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 271.25 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129467681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).