(2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid

C15H15N3O5 — CID 40816558

IUPAC(2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H15N3O5/c19-8-5-12(15(22)23)18(7-8)13(20)6-11-9-3-1-2-4-10(9)14(21)17-16-11/h1-4,8,12,19H,5-7H2,(H,17,21)(H,22,23)/t8-,12-/m0/s1
InChIKeyGNIQROQYKATZJE-UFBFGSQYSA-N
MW317.30 g/mol
LogP-0.49
Rot. Bonds3

About (2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 40816558) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID40816558
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name(2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H15N3O5/c19-8-5-12(15(22)23)18(7-8)13(20)6-11-9-3-1-2-4-10(9)14(21)17-16-11/h1-4,8,12,19H,5-7H2,(H,17,21)(H,22,23)/t8-,12-/m0/s1
InChIKeyGNIQROQYKATZJE-UFBFGSQYSA-N
XLogP-0.49
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid
CID 167858901
4-[2-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 167891225
(2S)-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 61151942
4-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 94637149
4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 51473384
(2S)-4-hydroxy-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61151655
(2S,4R)-4-hydroxy-1-[3-(2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 63842998
4-hydroxy-1-(2-phenoxyacetyl)pyrrolidine-2-carboxylic acid
CID 43184306
(2S,4R)-4-hydroxy-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylic acid
CID 30118146
4-[2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 27333131
(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30120664
4-[2-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 16671327

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 40816558) is (2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GNIQROQYKATZJE-UFBFGSQYSA-N. The full InChI is InChI=1S/C15H15N3O5/c19-8-5-12(15(22)23)18(7-8)13(20)6-11-9-3-1-2-4-10(9)14(21)17-16-11/h1-4,8,12,19H,5-7H2,(H,17,21)(H,22,23)/t8-,12-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 317.30 g/mol, XLogP of -0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 40816558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).