tert-butyl N-(4-hydroxybutyl)-N-(3-iodopropyl)carbamate

C12H24INO3 — CID 86277865

IUPACtert-butyl N-(4-hydroxybutyl)-N-(3-iodopropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCI)CCCCO
InChIInChI=1S/C12H24INO3/c1-12(2,3)17-11(16)14(9-6-7-13)8-4-5-10-15/h15H,4-10H2,1-3H3
InChIKeyYDWSXSDVGMFDBM-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.82
Rot. Bonds7

About tert-butyl N-(4-hydroxybutyl)-N-(3-iodopropyl)carbamate

tert-butyl N-(4-hydroxybutyl)-N-(3-iodopropyl)carbamate (PubChem CID 86277865) has the molecular formula C12H24INO3 and a molecular weight of 357.23 g/mol. Its IUPAC name is tert-butyl N-(4-hydroxybutyl)-N-(3-iodopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-hydroxybutyl)-N-(3-iodopropyl)carbamate
PubChem CID86277865
Molecular FormulaC12H24INO3
Molecular Weight357.23 g/mol
Exact Mass357.08
IUPAC Nametert-butyl N-(4-hydroxybutyl)-N-(3-iodopropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCI)CCCCO
InChIInChI=1S/C12H24INO3/c1-12(2,3)17-11(16)14(9-6-7-13)8-4-5-10-15/h15H,4-10H2,1-3H3
InChIKeyYDWSXSDVGMFDBM-UHFFFAOYSA-N
XLogP2.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-hydroxybutyl)-N-(3-iodopropyl)carbamate?
The IUPAC name of tert-butyl N-(4-hydroxybutyl)-N-(3-iodopropyl)carbamate (CID 86277865) is tert-butyl N-(4-hydroxybutyl)-N-(3-iodopropyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-hydroxybutyl)-N-(3-iodopropyl)carbamate?
The canonical SMILES for tert-butyl N-(4-hydroxybutyl)-N-(3-iodopropyl)carbamate is CC(C)(C)OC(=O)N(CCCI)CCCCO.
What is the InChIKey of tert-butyl N-(4-hydroxybutyl)-N-(3-iodopropyl)carbamate?
The InChIKey is YDWSXSDVGMFDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24INO3/c1-12(2,3)17-11(16)14(9-6-7-13)8-4-5-10-15/h15H,4-10H2,1-3H3.
What are the key properties of tert-butyl N-(4-hydroxybutyl)-N-(3-iodopropyl)carbamate?
tert-butyl N-(4-hydroxybutyl)-N-(3-iodopropyl)carbamate has a molecular weight of 357.23 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-hydroxybutyl)-N-(3-iodopropyl)carbamate is sourced from PubChem (CID 86277865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).