(3S,4S)-4-methyl-1-phthalazin-1-ylpyrrolidine-3-carboxylic acid

C14H15N3O2 — CID 114085555

IUPAC(3S,4S)-4-methyl-1-phthalazin-1-ylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(c2nncc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C14H15N3O2/c1-9-7-17(8-12(9)14(18)19)13-11-5-3-2-4-10(11)6-15-16-13/h2-6,9,12H,7-8H2,1H3,(H,18,19)/t9-,12-/m1/s1
InChIKeyJSDAPVKVILEPCR-BXKDBHETSA-N
MW257.29 g/mol
LogP1.79
Rot. Bonds2

About (3S,4S)-4-methyl-1-phthalazin-1-ylpyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-phthalazin-1-ylpyrrolidine-3-carboxylic acid (PubChem CID 114085555) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-phthalazin-1-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-phthalazin-1-ylpyrrolidine-3-carboxylic acid
PubChem CID114085555
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name(3S,4S)-4-methyl-1-phthalazin-1-ylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(c2nncc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C14H15N3O2/c1-9-7-17(8-12(9)14(18)19)13-11-5-3-2-4-10(11)6-15-16-13/h2-6,9,12H,7-8H2,1H3,(H,18,19)/t9-,12-/m1/s1
InChIKeyJSDAPVKVILEPCR-BXKDBHETSA-N
XLogP1.79
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-phthalazin-1-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-phthalazin-1-ylpyrrolidine-3-carboxylic acid (CID 114085555) is (3S,4S)-4-methyl-1-phthalazin-1-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-phthalazin-1-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-phthalazin-1-ylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(c2nncc3ccccc23)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-phthalazin-1-ylpyrrolidine-3-carboxylic acid?
The InChIKey is JSDAPVKVILEPCR-BXKDBHETSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-9-7-17(8-12(9)14(18)19)13-11-5-3-2-4-10(11)6-15-16-13/h2-6,9,12H,7-8H2,1H3,(H,18,19)/t9-,12-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-phthalazin-1-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-phthalazin-1-ylpyrrolidine-3-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-phthalazin-1-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114085555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).