tert-butyl N-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C14H26INO4 — CID 11749969

IUPACtert-butyl N-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[2H]C([2H])(CCCI)N(C(=O)OC(C)(C)C)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/i10D2
InChIKeyKZPDRPDEUMMFSW-KBMKNGFXSA-N
MW401.28 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl N-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 11749969) has the molecular formula C14H26INO4 and a molecular weight of 401.28 g/mol. Its IUPAC name is tert-butyl N-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID11749969
Molecular FormulaC14H26INO4
Molecular Weight401.28 g/mol
Exact Mass401.10
IUPAC Nametert-butyl N-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[2H]C([2H])(CCCI)N(C(=O)OC(C)(C)C)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/i10D2
InChIKeyKZPDRPDEUMMFSW-KBMKNGFXSA-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 ≤ 500401.28
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 10-iododecanoate
CID 139600441
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
CID 134884144
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate
CID 10390934
tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10738534
tert-butyl N-[(E)-but-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11777975
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154696883
5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate
CID 23729656
tert-butyl N-[3-(2-hydroxyethoxy)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121383579
tert-butyl N-[2-(dimethylamino)acetyl]-N-ethylcarbamate
CID 173318697
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 11749969) is tert-butyl N-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is [2H]C([2H])(CCCI)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is KZPDRPDEUMMFSW-KBMKNGFXSA-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/i10D2.
What are the key properties of tert-butyl N-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 401.28 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-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 11749969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).