2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid

C16H20IN3O4 — CID 134519276

IUPAC2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid
SMILESO=C(O)N(C/C=C/C(=O)N1CCCC1)CCOc1ccc(I)cn1
InChIInChI=1S/C16H20IN3O4/c17-13-5-6-14(18-12-13)24-11-10-20(16(22)23)9-3-4-15(21)19-7-1-2-8-19/h3-6,12H,1-2,7-11H2,(H,22,23)/b4-3+
InChIKeyQTIFHANHZXCKQX-ONEGZZNKSA-N
MW445.26 g/mol
LogP2.22
Rot. Bonds7

About 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid

2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid (PubChem CID 134519276) has the molecular formula C16H20IN3O4 and a molecular weight of 445.26 g/mol. Its IUPAC name is 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid.

Molecular Properties

Compound Name2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid
PubChem CID134519276
Molecular FormulaC16H20IN3O4
Molecular Weight445.26 g/mol
Exact Mass445.05
IUPAC Name2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid
SMILESO=C(O)N(C/C=C/C(=O)N1CCCC1)CCOc1ccc(I)cn1
InChIInChI=1S/C16H20IN3O4/c17-13-5-6-14(18-12-13)24-11-10-20(16(22)23)9-3-4-15(21)19-7-1-2-8-19/h3-6,12H,1-2,7-11H2,(H,22,23)/b4-3+
InChIKeyQTIFHANHZXCKQX-ONEGZZNKSA-N
XLogP2.22
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid with MolForge

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Related Compounds

[4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid
CID 134519421
(E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethylamino]-1-piperidin-1-ylbut-2-en-1-one
CID 154620216
2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid
CID 134543965
2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid
CID 155046161
methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
CID 134528510
[(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid
CID 134519244
(4-amino-4-oxobut-2-enyl)-[2-(4-iodophenoxy)ethyl]carbamic acid
CID 134519249
ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate
CID 154956611
2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid
CID 134519328
4-[3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide
CID 163282640
7-[(5-iodo-2-pyridinyl)oxy]-N-methylheptanamide
CID 159539505
N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]prop-2-enamide
CID 154956779

Frequently Asked Questions

What is the IUPAC name of 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid?
The IUPAC name of 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid (CID 134519276) is 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid.
What is the SMILES notation for 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid?
The canonical SMILES for 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid is O=C(O)N(C/C=C/C(=O)N1CCCC1)CCOc1ccc(I)cn1.
What is the InChIKey of 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid?
The InChIKey is QTIFHANHZXCKQX-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H20IN3O4/c17-13-5-6-14(18-12-13)24-11-10-20(16(22)23)9-3-4-15(21)19-7-1-2-8-19/h3-6,12H,1-2,7-11H2,(H,22,23)/b4-3+.
What are the key properties of 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid?
2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid has a molecular weight of 445.26 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid is sourced from PubChem (CID 134519276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).