tert-butyl N-(iodomethyl)-N-(5-oxopentyl)carbamate

C11H20INO3 — CID 138644313

IUPACtert-butyl N-(iodomethyl)-N-(5-oxopentyl)carbamate
SMILESCC(C)(C)OC(=O)N(CI)CCCCC=O
InChIInChI=1S/C11H20INO3/c1-11(2,3)16-10(15)13(9-12)7-5-4-6-8-14/h8H,4-7,9H2,1-3H3
InChIKeyMLVWSZRRSNMWEB-UHFFFAOYSA-N
MW341.19 g/mol
LogP2.99
Rot. Bonds6

About tert-butyl N-(iodomethyl)-N-(5-oxopentyl)carbamate

tert-butyl N-(iodomethyl)-N-(5-oxopentyl)carbamate (PubChem CID 138644313) has the molecular formula C11H20INO3 and a molecular weight of 341.19 g/mol. Its IUPAC name is tert-butyl N-(iodomethyl)-N-(5-oxopentyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(iodomethyl)-N-(5-oxopentyl)carbamate
PubChem CID138644313
Molecular FormulaC11H20INO3
Molecular Weight341.19 g/mol
Exact Mass341.05
IUPAC Nametert-butyl N-(iodomethyl)-N-(5-oxopentyl)carbamate
SMILESCC(C)(C)OC(=O)N(CI)CCCCC=O
InChIInChI=1S/C11H20INO3/c1-11(2,3)16-10(15)13(9-12)7-5-4-6-8-14/h8H,4-7,9H2,1-3H3
InChIKeyMLVWSZRRSNMWEB-UHFFFAOYSA-N
XLogP2.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(iodomethyl)-N-(5-oxopentyl)carbamate?
The IUPAC name of tert-butyl N-(iodomethyl)-N-(5-oxopentyl)carbamate (CID 138644313) is tert-butyl N-(iodomethyl)-N-(5-oxopentyl)carbamate.
What is the SMILES notation for tert-butyl N-(iodomethyl)-N-(5-oxopentyl)carbamate?
The canonical SMILES for tert-butyl N-(iodomethyl)-N-(5-oxopentyl)carbamate is CC(C)(C)OC(=O)N(CI)CCCCC=O.
What is the InChIKey of tert-butyl N-(iodomethyl)-N-(5-oxopentyl)carbamate?
The InChIKey is MLVWSZRRSNMWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20INO3/c1-11(2,3)16-10(15)13(9-12)7-5-4-6-8-14/h8H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl N-(iodomethyl)-N-(5-oxopentyl)carbamate?
tert-butyl N-(iodomethyl)-N-(5-oxopentyl)carbamate has a molecular weight of 341.19 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(iodomethyl)-N-(5-oxopentyl)carbamate is sourced from PubChem (CID 138644313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).