tert-butyl N-(3-iodopropyl)carbamate

C8H16INO2 — CID 11231463

IUPACtert-butyl N-(3-iodopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCI
InChIInChI=1S/C8H16INO2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6H2,1-3H3,(H,10,11)
InChIKeyORVXNBKOWDNMGB-UHFFFAOYSA-N
MW285.13 g/mol
LogP2.34
Rot. Bonds3

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

tert-butyl N-(3-iodopropyl)carbamate (PubChem CID 11231463) has the molecular formula C8H16INO2 and a molecular weight of 285.13 g/mol. Its IUPAC name is tert-butyl N-(3-iodopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-iodopropyl)carbamate
PubChem CID11231463
Molecular FormulaC8H16INO2
Molecular Weight285.13 g/mol
Exact Mass285.02
IUPAC Nametert-butyl N-(3-iodopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCI
InChIInChI=1S/C8H16INO2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6H2,1-3H3,(H,10,11)
InChIKeyORVXNBKOWDNMGB-UHFFFAOYSA-N
XLogP2.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-aminobutyl)carbamate
CID 4351
N-(tert-Butoxycarbonyl)-1,5-diaminopentane
CID 4352
Tert-butyl N-ethylcarbamate
CID 11198486
tert-butyl N-(2-iodoethyl)carbamate
CID 641024
tert-Butyl (3-aminopropyl)carbamate
CID 2735700
Tert-butyl N-butylcarbamate
CID 4271883
1,1-Dimethylethyl N-(3-((3-aminopropyl)amino)propyl)carbamate
CID 2786632
tert-butyl N-(cyclopropylmethyl)carbamate
CID 49757579
tert-butyl N-(4-isocyanobutyl)carbamate
CID 55265307
N-(tert-Butoxycarbonyl)-2-methyl-1,3-diaminopropane
CID 44629801
tert-butyl N-(3-(methylamino)propyl)carbamate
CID 11309987
Tert-butyl isopropylcarbamate
CID 5093479

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-iodopropyl)carbamate?
The IUPAC name of tert-butyl N-(3-iodopropyl)carbamate (CID 11231463) is tert-butyl N-(3-iodopropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-iodopropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-iodopropyl)carbamate is CC(C)(C)OC(=O)NCCCI.
What is the InChIKey of tert-butyl N-(3-iodopropyl)carbamate?
The InChIKey is ORVXNBKOWDNMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16INO2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6H2,1-3H3,(H,10,11).
What are the key properties of tert-butyl N-(3-iodopropyl)carbamate?
tert-butyl N-(3-iodopropyl)carbamate has a molecular weight of 285.13 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-iodopropyl)carbamate is sourced from PubChem (CID 11231463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).