tert-butyl N-(3-iodopropyl)-N-methylcarbamate

C9H18INO2 — CID 21198559

IUPACtert-butyl N-(3-iodopropyl)-N-methylcarbamate
SMILESCN(CCCI)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18INO2/c1-9(2,3)13-8(12)11(4)7-5-6-10/h5-7H2,1-4H3
InChIKeyQXIIYPWMHHFHHY-UHFFFAOYSA-N
MW299.15 g/mol
LogP2.68
Rot. Bonds3

About tert-butyl N-(3-iodopropyl)-N-methylcarbamate

tert-butyl N-(3-iodopropyl)-N-methylcarbamate (PubChem CID 21198559) has the molecular formula C9H18INO2 and a molecular weight of 299.15 g/mol. Its IUPAC name is tert-butyl N-(3-iodopropyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-iodopropyl)-N-methylcarbamate
PubChem CID21198559
Molecular FormulaC9H18INO2
Molecular Weight299.15 g/mol
Exact Mass299.04
IUPAC Nametert-butyl N-(3-iodopropyl)-N-methylcarbamate
SMILESCN(CCCI)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18INO2/c1-9(2,3)13-8(12)11(4)7-5-6-10/h5-7H2,1-4H3
InChIKeyQXIIYPWMHHFHHY-UHFFFAOYSA-N
XLogP2.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-(3-iodopropyl)-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-iodopropyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(3-iodopropyl)-N-methylcarbamate (CID 21198559) is tert-butyl N-(3-iodopropyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(3-iodopropyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(3-iodopropyl)-N-methylcarbamate is CN(CCCI)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-iodopropyl)-N-methylcarbamate?
The InChIKey is QXIIYPWMHHFHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18INO2/c1-9(2,3)13-8(12)11(4)7-5-6-10/h5-7H2,1-4H3.
What are the key properties of tert-butyl N-(3-iodopropyl)-N-methylcarbamate?
tert-butyl N-(3-iodopropyl)-N-methylcarbamate has a molecular weight of 299.15 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-iodopropyl)-N-methylcarbamate is sourced from PubChem (CID 21198559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).