[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate

C21H34N2O4 — CID 29345331

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)N(C(C)C)C(C)C)(C3)C2
InChIInChI=1S/C21H34N2O4/c1-13(2)23(14(3)4)18(25)11-27-19(26)20-7-16-6-17(8-20)10-21(9-16,12-20)22-15(5)24/h13-14,16-17H,6-12H2,1-5H3,(H,22,24)/t16-,17+,20?,21?
InChIKeyMGBNRSRBHQQUPB-AGXSTUJCSA-N
MW378.51 g/mol
LogP2.65
Rot. Bonds6

About [2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate

[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate (PubChem CID 29345331) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
PubChem CID29345331
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)N(C(C)C)C(C)C)(C3)C2
InChIInChI=1S/C21H34N2O4/c1-13(2)23(14(3)4)18(25)11-27-19(26)20-7-16-6-17(8-20)10-21(9-16,12-20)22-15(5)24/h13-14,16-17H,6-12H2,1-5H3,(H,22,24)/t16-,17+,20?,21?
InChIKeyMGBNRSRBHQQUPB-AGXSTUJCSA-N
XLogP2.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate with MolForge

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Related Compounds

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
CID 98365525
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29351125
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98218993
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
CID 98244288
N-(3-acetamido-1-adamantyl)acetamide
CID 2817797
ethyl N-[[(5R,7R)-3-acetamidoadamantane-1-carbonyl]amino]carbamate
CID 98301742
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98365562
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98215186
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 25337612
2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29246551
(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55328213
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 2094471

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate (CID 29345331) is [2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate is CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)N(C(C)C)C(C)C)(C3)C2.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The InChIKey is MGBNRSRBHQQUPB-AGXSTUJCSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-13(2)23(14(3)4)18(25)11-27-19(26)20-7-16-6-17(8-20)10-21(9-16,12-20)22-15(5)24/h13-14,16-17H,6-12H2,1-5H3,(H,22,24)/t16-,17+,20?,21?.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate has a molecular weight of 378.51 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 29345331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).