[(3S,5S)-4-amino-1-adamantyl] acetate

C12H19NO2 — CID 124670212

IUPAC[(3S,5S)-4-amino-1-adamantyl] acetate
SMILESCC(=O)OC12CC3C[C@@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C12H19NO2/c1-7(14)15-12-4-8-2-9(5-12)11(13)10(3-8)6-12/h8-11H,2-6,13H2,1H3/t8?,9-,10-,11?,12?/m0/s1
InChIKeyBRFGGSRWELOCLA-SJZSRGDHSA-N
MW209.29 g/mol
LogP1.46
Rot. Bonds1

About [(3S,5S)-4-amino-1-adamantyl] acetate

[(3S,5S)-4-amino-1-adamantyl] acetate (PubChem CID 124670212) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is [(3S,5S)-4-amino-1-adamantyl] acetate.

Molecular Properties

Compound Name[(3S,5S)-4-amino-1-adamantyl] acetate
PubChem CID124670212
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name[(3S,5S)-4-amino-1-adamantyl] acetate
SMILESCC(=O)OC12CC3C[C@@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C12H19NO2/c1-7(14)15-12-4-8-2-9(5-12)11(13)10(3-8)6-12/h8-11H,2-6,13H2,1H3/t8?,9-,10-,11?,12?/m0/s1
InChIKeyBRFGGSRWELOCLA-SJZSRGDHSA-N
XLogP1.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium;1-adamantyl acetate;hydride
CID 174617949
5-methoxyadamantan-2-amine
CID 59574132
(1S,3S)-5-methoxyadamantan-2-amine
CID 99645706
2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid
CID 90246342
(4-methoxy-1-adamantyl) carbamate
CID 69154612
(3,5-diacetyloxy-1-adamantyl) acetate
CID 14789836
5-(2-methylsulfonylethoxy)adamantan-2-amine
CID 68518242
4-amino-N-methoxyadamantane-1-carboxamide
CID 88539562
(5R,7R)-3-acetyloxyadamantane-1-carboxylate
CID 23308485
1-adamantyl 2-aminoprop-2-enoate
CID 159464561
4-aminoadamantane-1-carboxylic acid;hydrochloride
CID 67549103
bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
CID 10972269

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-4-amino-1-adamantyl] acetate?
The IUPAC name of [(3S,5S)-4-amino-1-adamantyl] acetate (CID 124670212) is [(3S,5S)-4-amino-1-adamantyl] acetate.
What is the SMILES notation for [(3S,5S)-4-amino-1-adamantyl] acetate?
The canonical SMILES for [(3S,5S)-4-amino-1-adamantyl] acetate is CC(=O)OC12CC3C[C@@H](C1)C(N)[C@@H](C3)C2.
What is the InChIKey of [(3S,5S)-4-amino-1-adamantyl] acetate?
The InChIKey is BRFGGSRWELOCLA-SJZSRGDHSA-N. The full InChI is InChI=1S/C12H19NO2/c1-7(14)15-12-4-8-2-9(5-12)11(13)10(3-8)6-12/h8-11H,2-6,13H2,1H3/t8?,9-,10-,11?,12?/m0/s1.
What are the key properties of [(3S,5S)-4-amino-1-adamantyl] acetate?
[(3S,5S)-4-amino-1-adamantyl] acetate has a molecular weight of 209.29 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-4-amino-1-adamantyl] acetate is sourced from PubChem (CID 124670212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).