tert-butyl N-(4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C14H26INO4 — CID 15719228

IUPACtert-butyl N-(4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCI)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26INO4/c1-13(2,3)19-11(17)16(10-8-7-9-15)12(18)20-14(4,5)6/h7-10H2,1-6H3
InChIKeyKZPDRPDEUMMFSW-UHFFFAOYSA-N
MW399.27 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl N-(4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 15719228) has the molecular formula C14H26INO4 and a molecular weight of 399.27 g/mol. Its IUPAC name is tert-butyl N-(4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID15719228
Molecular FormulaC14H26INO4
Molecular Weight399.27 g/mol
Exact Mass399.09
IUPAC Nametert-butyl N-(4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCI)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26INO4/c1-13(2,3)19-11(17)16(10-8-7-9-15)12(18)20-14(4,5)6/h7-10H2,1-6H3
InChIKeyKZPDRPDEUMMFSW-UHFFFAOYSA-N
XLogP4.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-iodopyrrolidine-1-carboxylate
CID 23251108
tert-butyl N-methyl-N-propylcarbamate
CID 14271612
tert-butyl N-butyl-N-methylcarbamate
CID 18005800
tert-butyl N-(3-fluoropropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 86617884
Tert-butyl dibutylcarbamate
CID 56986891
tert-butyl N-butyl-N-(iodomethyl)carbamate
CID 135059863
tert-butyl N-[(1R,2R)-2-[dideuterio(iodo)methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11372942
tert-butyl N-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11749969
tert-butyl N-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 17791106
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-pentylcarbamate
CID 21062235
Carbamic acid, (3-iodopropyl)methyl-, 1,1-dimethylethyl ester
CID 21198559
4-Iodobutyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 21837424

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 15719228) is tert-butyl N-(4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CCCCI)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is KZPDRPDEUMMFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26INO4/c1-13(2,3)19-11(17)16(10-8-7-9-15)12(18)20-14(4,5)6/h7-10H2,1-6H3.
What are the key properties of tert-butyl N-(4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 399.27 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 15719228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).