(4-hydroxyphenyl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodopropanoate

C11H11IN2O3 — CID 129145644

IUPAC(4-hydroxyphenyl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodopropanoate
SMILESCC(I)(C(=O)Oc1ccc(O)cc1)C12NC1N2
InChIInChI=1S/C11H11IN2O3/c1-10(12,11-8(13-11)14-11)9(16)17-7-4-2-6(15)3-5-7/h2-5,8,13-15H,1H3
InChIKeyIIYBZYYODFHDHC-UHFFFAOYSA-N
MW346.12 g/mol
LogP0.72
Rot. Bonds3

About (4-hydroxyphenyl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodopropanoate

(4-hydroxyphenyl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodopropanoate (PubChem CID 129145644) has the molecular formula C11H11IN2O3 and a molecular weight of 346.12 g/mol. Its IUPAC name is (4-hydroxyphenyl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodopropanoate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodopropanoate
PubChem CID129145644
Molecular FormulaC11H11IN2O3
Molecular Weight346.12 g/mol
Exact Mass345.98
IUPAC Name(4-hydroxyphenyl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodopropanoate
SMILESCC(I)(C(=O)Oc1ccc(O)cc1)C12NC1N2
InChIInChI=1S/C11H11IN2O3/c1-10(12,11-8(13-11)14-11)9(16)17-7-4-2-6(15)3-5-7/h2-5,8,13-15H,1H3
InChIKeyIIYBZYYODFHDHC-UHFFFAOYSA-N
XLogP0.72
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxyphenyl) 2-iodo-3-(iodoamino)-2-methylbutanoate
CID 129164229
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
CID 101191413
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium
CID 156684040
(4-hydroxyphenyl) N-tert-butylcarbamate
CID 19747177
[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate
CID 101006575
(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
(4-hydroxyphenyl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90910009
(4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123932868
[4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate
CID 129137278
[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium
CID 156683836
(4-hydroxyphenyl) 2-oxopropanoate
CID 22601056

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodopropanoate?
The IUPAC name of (4-hydroxyphenyl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodopropanoate (CID 129145644) is (4-hydroxyphenyl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodopropanoate.
What is the SMILES notation for (4-hydroxyphenyl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodopropanoate?
The canonical SMILES for (4-hydroxyphenyl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodopropanoate is CC(I)(C(=O)Oc1ccc(O)cc1)C12NC1N2.
What is the InChIKey of (4-hydroxyphenyl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodopropanoate?
The InChIKey is IIYBZYYODFHDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O3/c1-10(12,11-8(13-11)14-11)9(16)17-7-4-2-6(15)3-5-7/h2-5,8,13-15H,1H3.
What are the key properties of (4-hydroxyphenyl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodopropanoate?
(4-hydroxyphenyl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodopropanoate has a molecular weight of 346.12 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodopropanoate is sourced from PubChem (CID 129145644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).