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

C12H22INO3 — CID 86277848

IUPACtert-butyl N-(3-iodopropyl)-N-(4-oxobutyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCI)CCCC=O
InChIInChI=1S/C12H22INO3/c1-12(2,3)17-11(16)14(9-6-7-13)8-4-5-10-15/h10H,4-9H2,1-3H3
InChIKeyXYIRWNCPWBYKSF-UHFFFAOYSA-N
MW355.22 g/mol
LogP3.03
Rot. Bonds7

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

tert-butyl N-(3-iodopropyl)-N-(4-oxobutyl)carbamate (PubChem CID 86277848) has the molecular formula C12H22INO3 and a molecular weight of 355.22 g/mol. Its IUPAC name is tert-butyl N-(3-iodopropyl)-N-(4-oxobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-iodopropyl)-N-(4-oxobutyl)carbamate
PubChem CID86277848
Molecular FormulaC12H22INO3
Molecular Weight355.22 g/mol
Exact Mass355.06
IUPAC Nametert-butyl N-(3-iodopropyl)-N-(4-oxobutyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCI)CCCC=O
InChIInChI=1S/C12H22INO3/c1-12(2,3)17-11(16)14(9-6-7-13)8-4-5-10-15/h10H,4-9H2,1-3H3
InChIKeyXYIRWNCPWBYKSF-UHFFFAOYSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 53.03
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'}

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Related Compounds

tert-butyl N-[(tert-butoxy)carbonyl]-N-(4-oxobutyl)carbamate
CID 10891497
tert-Butyl methyl(4-oxobutyl)carbamate
CID 15078448
Methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxobutyl)amino]propanoate
CID 10423424
tert-butyl N-ethyl-N-(3-oxopropyl)carbamate
CID 23562615
tert-butyl N-(2-ethylbutyl)-N-(4-oxobutyl)carbamate
CID 87288558
Tert-butyl 4-formyl-2-iodopiperidine-1-carboxylate
CID 87550193
tert-butyl N-cyclopropyl-N-(4-oxobutyl)carbamate
CID 87717529
tert-butyl N-(3-oxopropyl)-N-propylcarbamate
CID 88905256
tert-butyl N-(iodomethyl)-N-(5-oxopentyl)carbamate
CID 138644313
tert-butyl N-(4-oxobutyl)-N-propylcarbamate
CID 141076372
tert-butyl N-(4-oxobutyl)-N-(propan-2-yl)carbamate
CID 141747481
tert-butyl N-methyl-N-(3-methyl-4-oxobutyl)carbamate
CID 144980325

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-iodopropyl)-N-(4-oxobutyl)carbamate?
The IUPAC name of tert-butyl N-(3-iodopropyl)-N-(4-oxobutyl)carbamate (CID 86277848) is tert-butyl N-(3-iodopropyl)-N-(4-oxobutyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-iodopropyl)-N-(4-oxobutyl)carbamate?
The canonical SMILES for tert-butyl N-(3-iodopropyl)-N-(4-oxobutyl)carbamate is CC(C)(C)OC(=O)N(CCCI)CCCC=O.
What is the InChIKey of tert-butyl N-(3-iodopropyl)-N-(4-oxobutyl)carbamate?
The InChIKey is XYIRWNCPWBYKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22INO3/c1-12(2,3)17-11(16)14(9-6-7-13)8-4-5-10-15/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl N-(3-iodopropyl)-N-(4-oxobutyl)carbamate?
tert-butyl N-(3-iodopropyl)-N-(4-oxobutyl)carbamate has a molecular weight of 355.22 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-iodopropyl)-N-(4-oxobutyl)carbamate is sourced from PubChem (CID 86277848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).