tert-butyl N-[2-[(3-chloro-4-cyanophenoxy)-ethyl-λ3-iodanyl]-2-methylpentan-3-yl]carbamate

C20H30ClIN2O3 — CID 177325917

IUPACtert-butyl N-[2-[(3-chloro-4-cyanophenoxy)-ethyl-λ3-iodanyl]-2-methylpentan-3-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(C)(C)I(CC)Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H30ClIN2O3/c1-8-17(24-18(25)26-19(3,4)5)20(6,7)22(9-2)27-15-11-10-14(13-23)16(21)12-15/h10-12,17H,8-9H2,1-7H3,(H,24,25)
InChIKeyRJPWYQXOCJSHOY-UHFFFAOYSA-N
MW508.83 g/mol
LogP6.11
Rot. Bonds7

About tert-butyl N-[2-[(3-chloro-4-cyanophenoxy)-ethyl-λ3-iodanyl]-2-methylpentan-3-yl]carbamate

tert-butyl N-[2-[(3-chloro-4-cyanophenoxy)-ethyl-λ3-iodanyl]-2-methylpentan-3-yl]carbamate (PubChem CID 177325917) has the molecular formula C20H30ClIN2O3 and a molecular weight of 508.83 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-chloro-4-cyanophenoxy)-ethyl-λ3-iodanyl]-2-methylpentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-chloro-4-cyanophenoxy)-ethyl-λ3-iodanyl]-2-methylpentan-3-yl]carbamate
PubChem CID177325917
Molecular FormulaC20H30ClIN2O3
Molecular Weight508.83 g/mol
Exact Mass508.10
IUPAC Nametert-butyl N-[2-[(3-chloro-4-cyanophenoxy)-ethyl-λ3-iodanyl]-2-methylpentan-3-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(C)(C)I(CC)Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H30ClIN2O3/c1-8-17(24-18(25)26-19(3,4)5)20(6,7)22(9-2)27-15-11-10-14(13-23)16(21)12-15/h10-12,17H,8-9H2,1-7H3,(H,24,25)
InChIKeyRJPWYQXOCJSHOY-UHFFFAOYSA-N
XLogP6.11
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-chloro-4-cyanophenoxy)-ethyl-λ3-iodanyl]-2-methylpentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-chloro-4-cyanophenoxy)-ethyl-λ3-iodanyl]-2-methylpentan-3-yl]carbamate (CID 177325917) is tert-butyl N-[2-[(3-chloro-4-cyanophenoxy)-ethyl-λ3-iodanyl]-2-methylpentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-chloro-4-cyanophenoxy)-ethyl-λ3-iodanyl]-2-methylpentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-chloro-4-cyanophenoxy)-ethyl-λ3-iodanyl]-2-methylpentan-3-yl]carbamate is CCC(NC(=O)OC(C)(C)C)C(C)(C)I(CC)Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of tert-butyl N-[2-[(3-chloro-4-cyanophenoxy)-ethyl-λ3-iodanyl]-2-methylpentan-3-yl]carbamate?
The InChIKey is RJPWYQXOCJSHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClIN2O3/c1-8-17(24-18(25)26-19(3,4)5)20(6,7)22(9-2)27-15-11-10-14(13-23)16(21)12-15/h10-12,17H,8-9H2,1-7H3,(H,24,25).
What are the key properties of tert-butyl N-[2-[(3-chloro-4-cyanophenoxy)-ethyl-λ3-iodanyl]-2-methylpentan-3-yl]carbamate?
tert-butyl N-[2-[(3-chloro-4-cyanophenoxy)-ethyl-λ3-iodanyl]-2-methylpentan-3-yl]carbamate has a molecular weight of 508.83 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-chloro-4-cyanophenoxy)-ethyl-λ3-iodanyl]-2-methylpentan-3-yl]carbamate is sourced from PubChem (CID 177325917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).