[[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate

C20H26N2O3 — CID 72712581

IUPAC[[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate
SMILES[2H]C([2H])(C(=O)NOC(=O)NCc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26N2O3/c23-18(22-25-19(24)21-13-14-4-2-1-3-5-14)12-20-9-15-6-16(10-20)8-17(7-15)11-20/h1-5,15-17H,6-13H2,(H,21,24)(H,22,23)/i12D2
InChIKeyJLJCEJYMLMYSLV-XUWBISKJSA-N
MW344.45 g/mol
LogP3.55
Rot. Bonds4

About [[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate

[[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate (PubChem CID 72712581) has the molecular formula C20H26N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is [[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate.

Molecular Properties

Compound Name[[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate
PubChem CID72712581
Molecular FormulaC20H26N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name[[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate
SMILES[2H]C([2H])(C(=O)NOC(=O)NCc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26N2O3/c23-18(22-25-19(24)21-13-14-4-2-1-3-5-14)12-20-9-15-6-16(10-20)8-17(7-15)11-20/h1-5,15-17H,6-13H2,(H,21,24)(H,22,23)/i12D2
InChIKeyJLJCEJYMLMYSLV-XUWBISKJSA-N
XLogP3.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)-N-benzylacetamide
CID 3560004
N-benzyl-2-(3-phenyl-1-adamantyl)acetamide
CID 2953915
[(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate
CID 91600433
[2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4024964
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190632
N-benzyl-2-(3-dichlorophosphoryl-1-adamantyl)acetamide
CID 4149625
(1-aminocyclopentyl)methyl N-benzylcarbamate
CID 107654689
(6-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl N-benzylcarbamate
CID 164860541
3-(1-adamantyl)-2-hydroxy-N-[(4-phenylmethoxyphenyl)methyl]propanamide
CID 59781189
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514446
benzene;ethyl N-benzylcarbamate
CID 67715166
1-(1-adamantylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108870498

Frequently Asked Questions

What is the IUPAC name of [[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate?
The IUPAC name of [[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate (CID 72712581) is [[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate.
What is the SMILES notation for [[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate?
The canonical SMILES for [[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate is [2H]C([2H])(C(=O)NOC(=O)NCc1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate?
The InChIKey is JLJCEJYMLMYSLV-XUWBISKJSA-N. The full InChI is InChI=1S/C20H26N2O3/c23-18(22-25-19(24)21-13-14-4-2-1-3-5-14)12-20-9-15-6-16(10-20)8-17(7-15)11-20/h1-5,15-17H,6-13H2,(H,21,24)(H,22,23)/i12D2.
What are the key properties of [[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate?
[[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate has a molecular weight of 344.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate is sourced from PubChem (CID 72712581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).