ethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate

C17H22N4O3 — CID 125443421

IUPACethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](NCCn2ncc3ccccc3c2=O)C1
InChIInChI=1S/C17H22N4O3/c1-2-24-17(23)20-9-7-14(12-20)18-8-10-21-16(22)15-6-4-3-5-13(15)11-19-21/h3-6,11,14,18H,2,7-10,12H2,1H3/t14-/m0/s1
InChIKeyFCILRZDYQOEPNI-AWEZNQCLSA-N
MW330.39 g/mol
LogP1.22
Rot. Bonds5

About ethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate

ethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate (PubChem CID 125443421) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate
PubChem CID125443421
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Nameethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](NCCn2ncc3ccccc3c2=O)C1
InChIInChI=1S/C17H22N4O3/c1-2-24-17(23)20-9-7-14(12-20)18-8-10-21-16(22)15-6-4-3-5-13(15)11-19-21/h3-6,11,14,18H,2,7-10,12H2,1H3/t14-/m0/s1
InChIKeyFCILRZDYQOEPNI-AWEZNQCLSA-N
XLogP1.22
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 59468091
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CID 58188865
ethyl 4-[[3-oxo-3-(pyridin-3-ylmethylamino)propyl]amino]piperidine-1-carboxylate
CID 109023489
N-(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)-2-(1-oxophthalazin-2-yl)acetamide
CID 86772662
ethyl (3R)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 125438149
ethyl 4-[[3-oxo-3-(pyridin-4-ylmethylamino)propyl]amino]piperidine-1-carboxylate
CID 109023796
ethyl 4-[2-(2,3-dihydroindol-1-yl)ethylamino]piperidine-1-carboxylate
CID 50964250
2-(1-oxophthalazin-2-yl)-N,N-di(propan-2-yl)acetamide
CID 60602382
2-[2-(1-oxophthalazin-2-yl)ethoxy]ethyl acetate
CID 10754920
ethyl 3-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)pyrrolidine-1-carboxylate
CID 165428234
ethyl 4-(isoquinolin-5-ylsulfonylamino)piperidine-1-carboxylate
CID 25043133
ethyl 4-[(4-oxo-3,1-benzoxazin-2-yl)amino]piperidine-1-carboxylate
CID 72702552

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate (CID 125443421) is ethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate is CCOC(=O)N1CC[C@H](NCCn2ncc3ccccc3c2=O)C1.
What is the InChIKey of ethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate?
The InChIKey is FCILRZDYQOEPNI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-2-24-17(23)20-9-7-14(12-20)18-8-10-21-16(22)15-6-4-3-5-13(15)11-19-21/h3-6,11,14,18H,2,7-10,12H2,1H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate?
ethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 125443421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).