[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl] carbamate

C16H19IN2O3 — CID 175199579

IUPAC[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl] carbamate
SMILESCC1(C)C(OC(N)=O)C(C)(C)C1Oc1ccc(C#N)c(I)c1
InChIInChI=1S/C16H19IN2O3/c1-15(2)12(16(3,4)13(15)22-14(19)20)21-10-6-5-9(8-18)11(17)7-10/h5-7,12-13H,1-4H3,(H2,19,20)
InChIKeyDZBSOAXGCQFKNH-UHFFFAOYSA-N
MW414.24 g/mol
LogP3.44
Rot. Bonds3

About [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl] carbamate

[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl] carbamate (PubChem CID 175199579) has the molecular formula C16H19IN2O3 and a molecular weight of 414.24 g/mol. Its IUPAC name is [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl] carbamate.

Molecular Properties

Compound Name[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl] carbamate
PubChem CID175199579
Molecular FormulaC16H19IN2O3
Molecular Weight414.24 g/mol
Exact Mass414.04
IUPAC Name[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl] carbamate
SMILESCC1(C)C(OC(N)=O)C(C)(C)C1Oc1ccc(C#N)c(I)c1
InChIInChI=1S/C16H19IN2O3/c1-15(2)12(16(3,4)13(15)22-14(19)20)21-10-6-5-9(8-18)11(17)7-10/h5-7,12-13H,1-4H3,(H2,19,20)
InChIKeyDZBSOAXGCQFKNH-UHFFFAOYSA-N
XLogP3.44
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl] carbamate?
The IUPAC name of [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl] carbamate (CID 175199579) is [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl] carbamate.
What is the SMILES notation for [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl] carbamate?
The canonical SMILES for [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl] carbamate is CC1(C)C(OC(N)=O)C(C)(C)C1Oc1ccc(C#N)c(I)c1.
What is the InChIKey of [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl] carbamate?
The InChIKey is DZBSOAXGCQFKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2O3/c1-15(2)12(16(3,4)13(15)22-14(19)20)21-10-6-5-9(8-18)11(17)7-10/h5-7,12-13H,1-4H3,(H2,19,20).
What are the key properties of [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl] carbamate?
[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl] carbamate has a molecular weight of 414.24 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl] carbamate is sourced from PubChem (CID 175199579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).