tert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate

C17H34INO3 — CID 104969647

IUPACtert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate
SMILESCCCCCCC(C)OC(C)(CI)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H34INO3/c1-7-8-9-10-11-14(2)21-17(6,12-18)13-19-15(20)22-16(3,4)5/h14H,7-13H2,1-6H3,(H,19,20)
InChIKeyCXDFADATOKVKED-UHFFFAOYSA-N
MW427.37 g/mol
LogP5.08
Rot. Bonds10

About tert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate

tert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate (PubChem CID 104969647) has the molecular formula C17H34INO3 and a molecular weight of 427.37 g/mol. Its IUPAC name is tert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate
PubChem CID104969647
Molecular FormulaC17H34INO3
Molecular Weight427.37 g/mol
Exact Mass427.16
IUPAC Nametert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate
SMILESCCCCCCC(C)OC(C)(CI)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H34INO3/c1-7-8-9-10-11-14(2)21-17(6,12-18)13-19-15(20)22-16(3,4)5/h14H,7-13H2,1-6H3,(H,19,20)
InChIKeyCXDFADATOKVKED-UHFFFAOYSA-N
XLogP5.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.37
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
CID 114772203
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 102076905
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl N-nonylcarbamate;ethane
CID 168941348
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate
CID 177295744
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
tert-butyl N-[3-(dodecylamino)-2,2-dimethyl-3-oxopropyl]carbamate
CID 135363819
tert-butyl N-[2-(hydroxymethyl)-2-propyldecyl]carbamate
CID 106507449
tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate
CID 106507949
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate?
The IUPAC name of tert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate (CID 104969647) is tert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate is CCCCCCC(C)OC(C)(CI)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate?
The InChIKey is CXDFADATOKVKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34INO3/c1-7-8-9-10-11-14(2)21-17(6,12-18)13-19-15(20)22-16(3,4)5/h14H,7-13H2,1-6H3,(H,19,20).
What are the key properties of tert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate?
tert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate has a molecular weight of 427.37 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate is sourced from PubChem (CID 104969647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).