[4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid

C15H18IN3O4 — CID 134519421

IUPAC[4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid
SMILESO=C(O)N(CC=CC(=O)N1CCC1)CCOc1ccc(I)cn1
InChIInChI=1S/C15H18IN3O4/c16-12-4-5-13(17-11-12)23-10-9-19(15(21)22)6-1-3-14(20)18-7-2-8-18/h1,3-5,11H,2,6-10H2,(H,21,22)
InChIKeyGXEWBAKAIKCPKP-UHFFFAOYSA-N
MW431.23 g/mol
LogP1.83
Rot. Bonds7

About [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid

[4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid (PubChem CID 134519421) has the molecular formula C15H18IN3O4 and a molecular weight of 431.23 g/mol. Its IUPAC name is [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid.

Molecular Properties

Compound Name[4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid
PubChem CID134519421
Molecular FormulaC15H18IN3O4
Molecular Weight431.23 g/mol
Exact Mass431.03
IUPAC Name[4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid
SMILESO=C(O)N(CC=CC(=O)N1CCC1)CCOc1ccc(I)cn1
InChIInChI=1S/C15H18IN3O4/c16-12-4-5-13(17-11-12)23-10-9-19(15(21)22)6-1-3-14(20)18-7-2-8-18/h1,3-5,11H,2,6-10H2,(H,21,22)
InChIKeyGXEWBAKAIKCPKP-UHFFFAOYSA-N
XLogP1.83
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.23
LogP ≤ 51.83
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'}

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Related Compounds

2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid
CID 134519276
(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
methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
CID 134528510
(4-amino-4-oxobut-2-enyl)-[2-(4-iodophenoxy)ethyl]carbamic acid
CID 134519249
[(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid
CID 134519244
2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid
CID 155046161
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 [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid?
The IUPAC name of [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid (CID 134519421) is [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid.
What is the SMILES notation for [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid?
The canonical SMILES for [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid is O=C(O)N(CC=CC(=O)N1CCC1)CCOc1ccc(I)cn1.
What is the InChIKey of [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid?
The InChIKey is GXEWBAKAIKCPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN3O4/c16-12-4-5-13(17-11-12)23-10-9-19(15(21)22)6-1-3-14(20)18-7-2-8-18/h1,3-5,11H,2,6-10H2,(H,21,22).
What are the key properties of [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid?
[4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid has a molecular weight of 431.23 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid is sourced from PubChem (CID 134519421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).