tert-butyl N-(3-iodoprop-2-ynyl)carbamate

C8H12INO2 — CID 138977325

IUPACtert-butyl N-(3-iodoprop-2-ynyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#CI
InChIInChI=1S/C8H12INO2/c1-8(2,3)12-7(11)10-6-4-5-9/h6H2,1-3H3,(H,10,11)
InChIKeyWZLXZPUXDVVUSL-UHFFFAOYSA-N
MW281.09 g/mol
LogP1.91
Rot. Bonds1

About tert-butyl N-(3-iodoprop-2-ynyl)carbamate

tert-butyl N-(3-iodoprop-2-ynyl)carbamate (PubChem CID 138977325) has the molecular formula C8H12INO2 and a molecular weight of 281.09 g/mol. Its IUPAC name is tert-butyl N-(3-iodoprop-2-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-iodoprop-2-ynyl)carbamate
PubChem CID138977325
Molecular FormulaC8H12INO2
Molecular Weight281.09 g/mol
Exact Mass280.99
IUPAC Nametert-butyl N-(3-iodoprop-2-ynyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#CI
InChIInChI=1S/C8H12INO2/c1-8(2,3)12-7(11)10-6-4-5-9/h6H2,1-3H3,(H,10,11)
InChIKeyWZLXZPUXDVVUSL-UHFFFAOYSA-N
XLogP1.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.09
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-iodoethyl)carbamate
CID 641024
tert-butyl N-(prop-2-yn-1-yl)carbamate
CID 11073648
tert-butyl N-(3-iodopropyl)carbamate
CID 11231463
tert-butyl N-(penta-2,4-diyn-1-yl)carbamate
CID 139048593
tert-butyl N-(4-aminobut-2-yn-1-yl)carbamate
CID 16005182
(R)-(2-Iodo-1-methyl-ethyl)-carbamic acid tert-butyl ester, 95%
CID 59077105
1,1-Dimethylethyl N-(3-bromo-2-propyn-1-yl)carbamate
CID 118703492
tert-Butyl but-2-yn-1-ylcarbamate
CID 10261498
3-Iodo-2-propinyl-butylcarbamate
CID 11818352
(R)-tert-Butyl (2-fluoro-3-iodopropyl)carbamate
CID 9814917
tert-butyl (2S)-2-fluoro-3-iodopropylcarbamate
CID 9879483
C8H15Fino2
CID 85044662

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-iodoprop-2-ynyl)carbamate?
The IUPAC name of tert-butyl N-(3-iodoprop-2-ynyl)carbamate (CID 138977325) is tert-butyl N-(3-iodoprop-2-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-iodoprop-2-ynyl)carbamate?
The canonical SMILES for tert-butyl N-(3-iodoprop-2-ynyl)carbamate is CC(C)(C)OC(=O)NCC#CI.
What is the InChIKey of tert-butyl N-(3-iodoprop-2-ynyl)carbamate?
The InChIKey is WZLXZPUXDVVUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12INO2/c1-8(2,3)12-7(11)10-6-4-5-9/h6H2,1-3H3,(H,10,11).
What are the key properties of tert-butyl N-(3-iodoprop-2-ynyl)carbamate?
tert-butyl N-(3-iodoprop-2-ynyl)carbamate has a molecular weight of 281.09 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-iodoprop-2-ynyl)carbamate is sourced from PubChem (CID 138977325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).