ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate

C15H18N4O3 — CID 59468091

IUPACethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C15H18N4O3/c1-2-22-15(21)19-8-7-10(9-19)16-13-11-5-3-4-6-12(11)14(20)18-17-13/h3-6,10H,2,7-9H2,1H3,(H,16,17)(H,18,20)
InChIKeyDSQXVZLGBCWURF-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.57
Rot. Bonds3

About ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate

ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 59468091) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate
PubChem CID59468091
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Nameethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C15H18N4O3/c1-2-22-15(21)19-8-7-10(9-19)16-13-11-5-3-4-6-12(11)14(20)18-17-13/h3-6,10H,2,7-9H2,1H3,(H,16,17)(H,18,20)
InChIKeyDSQXVZLGBCWURF-UHFFFAOYSA-N
XLogP1.57
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate
CID 59468083
ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate
CID 2678381
ethyl 3-[(4-oxo-3H-isoquinolin-1-yl)amino]pyrrolidine-1-carboxylate
CID 58188865
ethyl 4-(1H-indazole-3-carbonylamino)piperidine-1-carboxylate
CID 42477818
ethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 125443421
ethyl 4-[(4-oxo-3,1-benzoxazin-2-yl)amino]piperidine-1-carboxylate
CID 72702552
ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
CID 66738744
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 136973814
2-[(1-propanoylpyrrolidin-3-yl)amino]-3H-quinazolin-4-one
CID 137270751
methyl 8-chloro-4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxo-1H-quinoline-3-carboxylate
CID 53063022
ethyl 4-[(4-amino-1-methylpyrazol-3-yl)amino]piperidine-1-carboxylate
CID 103077884

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate (CID 59468091) is ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate is CCOC(=O)N1CCC(Nc2n[nH]c(=O)c3ccccc23)C1.
What is the InChIKey of ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is DSQXVZLGBCWURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-2-22-15(21)19-8-7-10(9-19)16-13-11-5-3-4-6-12(11)14(20)18-17-13/h3-6,10H,2,7-9H2,1H3,(H,16,17)(H,18,20).
What are the key properties of ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate?
ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59468091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).