[2-[carbamoyloxy(dideuterio)methyl]-2-(trideuteriomethyl)pentyl] N-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate

C12H24N2O4 — CID 45110118

IUPAC[2-[carbamoyloxy(dideuterio)methyl]-2-(trideuteriomethyl)pentyl] N-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate
SMILES[2H]C([2H])([2H])C(NC(=O)OCC(CCC)(C([2H])([2H])[2H])C([2H])([2H])OC(N)=O)C([2H])([2H])[2H]
InChIInChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/i2D3,3D3,4D3,7D2
InChIKeyOFZCIYFFPZCNJE-PXJGKGIUSA-N
MW271.40 g/mol
LogP2.02
Rot. Bonds10

About [2-[carbamoyloxy(dideuterio)methyl]-2-(trideuteriomethyl)pentyl] N-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate

[2-[carbamoyloxy(dideuterio)methyl]-2-(trideuteriomethyl)pentyl] N-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate (PubChem CID 45110118) has the molecular formula C12H24N2O4 and a molecular weight of 271.40 g/mol. Its IUPAC name is [2-[carbamoyloxy(dideuterio)methyl]-2-(trideuteriomethyl)pentyl] N-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate.

Molecular Properties

Compound Name[2-[carbamoyloxy(dideuterio)methyl]-2-(trideuteriomethyl)pentyl] N-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate
PubChem CID45110118
Molecular FormulaC12H24N2O4
Molecular Weight271.40 g/mol
Exact Mass271.24
IUPAC Name[2-[carbamoyloxy(dideuterio)methyl]-2-(trideuteriomethyl)pentyl] N-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate
SMILES[2H]C([2H])([2H])C(NC(=O)OCC(CCC)(C([2H])([2H])[2H])C([2H])([2H])OC(N)=O)C([2H])([2H])[2H]
InChIInChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/i2D3,3D3,4D3,7D2
InChIKeyOFZCIYFFPZCNJE-PXJGKGIUSA-N
XLogP2.02
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[carbamoyloxy(dideuterio)methyl]-2-methylpentyl] N-propan-2-ylcarbamate
CID 45110489
[2-[carbamoyloxy(dideuterio)methyl]-2-methylpentyl] N-(2-deuteriopropan-2-yl)carbamate
CID 45110488
acetic acid;[2-(carbamoyloxymethyl)-2-methylpentyl] N-propan-2-ylcarbamate
CID 134348106
[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate
CID 4064
acetic acid;[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate
CID 18352582
carbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate
CID 21149682
[2-(carbamoyloxymethyl)-2-(methylcarbamoyloxymethyl)-3-(propan-2-ylcarbamoyloxy)propyl] N-ethylcarbamate
CID 145215020
(2-methyl-2-propylpentyl) acetate
CID 89417633
[2-methyl-2-(propylcarbamoyloxymethyl)pentyl] N,N-diethylcarbamate
CID 21128470
[2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate
CID 21128467
[2-(hydroxymethyl)-2-methylpent-4-enyl] N-propan-2-ylcarbamate
CID 131667708
[2-(hydroxymethyl)-2-methylpentyl] N-prop-2-enylcarbamate
CID 91621260

Frequently Asked Questions

What is the IUPAC name of [2-[carbamoyloxy(dideuterio)methyl]-2-(trideuteriomethyl)pentyl] N-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate?
The IUPAC name of [2-[carbamoyloxy(dideuterio)methyl]-2-(trideuteriomethyl)pentyl] N-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate (CID 45110118) is [2-[carbamoyloxy(dideuterio)methyl]-2-(trideuteriomethyl)pentyl] N-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate.
What is the SMILES notation for [2-[carbamoyloxy(dideuterio)methyl]-2-(trideuteriomethyl)pentyl] N-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate?
The canonical SMILES for [2-[carbamoyloxy(dideuterio)methyl]-2-(trideuteriomethyl)pentyl] N-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate is [2H]C([2H])([2H])C(NC(=O)OCC(CCC)(C([2H])([2H])[2H])C([2H])([2H])OC(N)=O)C([2H])([2H])[2H].
What is the InChIKey of [2-[carbamoyloxy(dideuterio)methyl]-2-(trideuteriomethyl)pentyl] N-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate?
The InChIKey is OFZCIYFFPZCNJE-PXJGKGIUSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/i2D3,3D3,4D3,7D2.
What are the key properties of [2-[carbamoyloxy(dideuterio)methyl]-2-(trideuteriomethyl)pentyl] N-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate?
[2-[carbamoyloxy(dideuterio)methyl]-2-(trideuteriomethyl)pentyl] N-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate has a molecular weight of 271.40 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[carbamoyloxy(dideuterio)methyl]-2-(trideuteriomethyl)pentyl] N-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate is sourced from PubChem (CID 45110118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).