tert-butyl formate;phenyl N-(4-cyclohexylphenyl)carbamate;hydroiodide

C24H32INO4 — CID 176960937

IUPACtert-butyl formate;phenyl N-(4-cyclohexylphenyl)carbamate;hydroiodide
SMILESCC(C)(C)OC=O.I.O=C(Nc1ccc(C2CCCCC2)cc1)Oc1ccccc1
InChIInChI=1S/C19H21NO2.C5H10O2.HI/c21-19(22-18-9-5-2-6-10-18)20-17-13-11-16(12-14-17)15-7-3-1-4-8-15;1-5(2,3)7-4-6;/h2,5-6,9-15H,1,3-4,7-8H2,(H,20,21);4H,1-3H3;1H
InChIKeyUWGKTVCKKPSFIE-UHFFFAOYSA-N
MW525.43 g/mol
LogP6.92
Rot. Bonds4

About tert-butyl formate;phenyl N-(4-cyclohexylphenyl)carbamate;hydroiodide

tert-butyl formate;phenyl N-(4-cyclohexylphenyl)carbamate;hydroiodide (PubChem CID 176960937) has the molecular formula C24H32INO4 and a molecular weight of 525.43 g/mol. Its IUPAC name is tert-butyl formate;phenyl N-(4-cyclohexylphenyl)carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl formate;phenyl N-(4-cyclohexylphenyl)carbamate;hydroiodide
PubChem CID176960937
Molecular FormulaC24H32INO4
Molecular Weight525.43 g/mol
Exact Mass525.14
IUPAC Nametert-butyl formate;phenyl N-(4-cyclohexylphenyl)carbamate;hydroiodide
SMILESCC(C)(C)OC=O.I.O=C(Nc1ccc(C2CCCCC2)cc1)Oc1ccccc1
InChIInChI=1S/C19H21NO2.C5H10O2.HI/c21-19(22-18-9-5-2-6-10-18)20-17-13-11-16(12-14-17)15-7-3-1-4-8-15;1-5(2,3)7-4-6;/h2,5-6,9-15H,1,3-4,7-8H2,(H,20,21);4H,1-3H3;1H
InChIKeyUWGKTVCKKPSFIE-UHFFFAOYSA-N
XLogP6.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.43
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(2S)-1-(4-cyclohexylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;phenyl N-(4-cyclohexylphenyl)carbamate;hydroiodide?
The IUPAC name of tert-butyl formate;phenyl N-(4-cyclohexylphenyl)carbamate;hydroiodide (CID 176960937) is tert-butyl formate;phenyl N-(4-cyclohexylphenyl)carbamate;hydroiodide.
What is the SMILES notation for tert-butyl formate;phenyl N-(4-cyclohexylphenyl)carbamate;hydroiodide?
The canonical SMILES for tert-butyl formate;phenyl N-(4-cyclohexylphenyl)carbamate;hydroiodide is CC(C)(C)OC=O.I.O=C(Nc1ccc(C2CCCCC2)cc1)Oc1ccccc1.
What is the InChIKey of tert-butyl formate;phenyl N-(4-cyclohexylphenyl)carbamate;hydroiodide?
The InChIKey is UWGKTVCKKPSFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2.C5H10O2.HI/c21-19(22-18-9-5-2-6-10-18)20-17-13-11-16(12-14-17)15-7-3-1-4-8-15;1-5(2,3)7-4-6;/h2,5-6,9-15H,1,3-4,7-8H2,(H,20,21);4H,1-3H3;1H.
What are the key properties of tert-butyl formate;phenyl N-(4-cyclohexylphenyl)carbamate;hydroiodide?
tert-butyl formate;phenyl N-(4-cyclohexylphenyl)carbamate;hydroiodide has a molecular weight of 525.43 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;phenyl N-(4-cyclohexylphenyl)carbamate;hydroiodide is sourced from PubChem (CID 176960937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).