tert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate

C17H24INO3 — CID 164607130

IUPACtert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate
SMILESCc1cc(OCC2(NC(=O)OC(C)(C)C)CC2)cc(C)c1I
InChIInChI=1S/C17H24INO3/c1-11-8-13(9-12(2)14(11)18)21-10-17(6-7-17)19-15(20)22-16(3,4)5/h8-9H,6-7,10H2,1-5H3,(H,19,20)
InChIKeyYVWWCWSPSVZQLP-UHFFFAOYSA-N
MW417.29 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate

tert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate (PubChem CID 164607130) has the molecular formula C17H24INO3 and a molecular weight of 417.29 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate
PubChem CID164607130
Molecular FormulaC17H24INO3
Molecular Weight417.29 g/mol
Exact Mass417.08
IUPAC Nametert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate
SMILESCc1cc(OCC2(NC(=O)OC(C)(C)C)CC2)cc(C)c1I
InChIInChI=1S/C17H24INO3/c1-11-8-13(9-12(2)14(11)18)21-10-17(6-7-17)19-15(20)22-16(3,4)5/h8-9H,6-7,10H2,1-5H3,(H,19,20)
InChIKeyYVWWCWSPSVZQLP-UHFFFAOYSA-N
XLogP4.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate
CID 164607101
tert-butyl N-[1-[(2-amino-7-chloro-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopropyl]carbamate
CID 156862728
tert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate
CID 164606981
tert-butyl N-[1-[(4-acetyl-2-methoxyphenoxy)methyl]cyclopropyl]carbamate
CID 66671985
tert-butyl N-[(2R)-4-chloro-2-(hydroxymethyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 166766634
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate
CID 154940364
tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate
CID 175970767
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
tert-butyl N-[1-(2-oxopropyl)cyclopropyl]carbamate
CID 115071653
tert-butyl N-[1-(methylaminomethyl)cyclopropyl]carbamate
CID 10798106
tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl carbonate
CID 25220860
tert-butyl N-[1-[[(3,4-dimethylphenyl)methylamino]methyl]cyclobutyl]carbamate
CID 107243328

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate (CID 164607130) is tert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate is Cc1cc(OCC2(NC(=O)OC(C)(C)C)CC2)cc(C)c1I.
What is the InChIKey of tert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate?
The InChIKey is YVWWCWSPSVZQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24INO3/c1-11-8-13(9-12(2)14(11)18)21-10-17(6-7-17)19-15(20)22-16(3,4)5/h8-9H,6-7,10H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate?
tert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate has a molecular weight of 417.29 g/mol, XLogP of 4.34, 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-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate is sourced from PubChem (CID 164607130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).