tert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate

C16H22INO3 — CID 164607101

IUPACtert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate
SMILESCc1cc(OCC2(NC(=O)OC(C)(C)C)CC2)ccc1I
InChIInChI=1S/C16H22INO3/c1-11-9-12(5-6-13(11)17)20-10-16(7-8-16)18-14(19)21-15(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyWFDGLOXUXXHQAI-UHFFFAOYSA-N
MW403.26 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate

tert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate (PubChem CID 164607101) has the molecular formula C16H22INO3 and a molecular weight of 403.26 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate
PubChem CID164607101
Molecular FormulaC16H22INO3
Molecular Weight403.26 g/mol
Exact Mass403.06
IUPAC Nametert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate
SMILESCc1cc(OCC2(NC(=O)OC(C)(C)C)CC2)ccc1I
InChIInChI=1S/C16H22INO3/c1-11-9-12(5-6-13(11)17)20-10-16(7-8-16)18-14(19)21-15(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyWFDGLOXUXXHQAI-UHFFFAOYSA-N
XLogP4.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate (CID 164607101) is tert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate is Cc1cc(OCC2(NC(=O)OC(C)(C)C)CC2)ccc1I.
What is the InChIKey of tert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate?
The InChIKey is WFDGLOXUXXHQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22INO3/c1-11-9-12(5-6-13(11)17)20-10-16(7-8-16)18-14(19)21-15(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate?
tert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate has a molecular weight of 403.26 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate is sourced from PubChem (CID 164607101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).