[(1R)-1-acetyloxyethyl] adamantane-1-carboxylate

C15H22O4 — CID 137488462

IUPAC[(1R)-1-acetyloxyethyl] adamantane-1-carboxylate
SMILESCC(=O)O[C@@H](C)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22O4/c1-9(16)18-10(2)19-14(17)15-6-11-3-12(7-15)5-13(4-11)8-15/h10-13H,3-8H2,1-2H3/t10-,11?,12?,13?,15?/m1/s1
InChIKeyVUNUBTWRRYMCNI-QFGHMXTESA-N
MW266.34 g/mol
LogP2.66
Rot. Bonds3

About [(1R)-1-acetyloxyethyl] adamantane-1-carboxylate

[(1R)-1-acetyloxyethyl] adamantane-1-carboxylate (PubChem CID 137488462) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(1R)-1-acetyloxyethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(1R)-1-acetyloxyethyl] adamantane-1-carboxylate
PubChem CID137488462
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[(1R)-1-acetyloxyethyl] adamantane-1-carboxylate
SMILESCC(=O)O[C@@H](C)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22O4/c1-9(16)18-10(2)19-14(17)15-6-11-3-12(7-15)5-13(4-11)8-15/h10-13H,3-8H2,1-2H3/t10-,11?,12?,13?,15?/m1/s1
InChIKeyVUNUBTWRRYMCNI-QFGHMXTESA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[5-(1-adamantyl)-5-oxopentan-2-yl] acetate
CID 10755078
2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 162262655
3-(adamantane-1-carbonyloxy)-4-methylpentanoate
CID 140752897
1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate
CID 22895666
1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 89211214
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
[1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 5022944
1-pyridin-4-ylethyl adamantane-1-carboxylate
CID 23355087
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate
CID 7514502
1-(1-adamantyl)-2-chloropropan-1-one
CID 87401227
1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate
CID 22895668
2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate
CID 21083076

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-acetyloxyethyl] adamantane-1-carboxylate?
The IUPAC name of [(1R)-1-acetyloxyethyl] adamantane-1-carboxylate (CID 137488462) is [(1R)-1-acetyloxyethyl] adamantane-1-carboxylate.
What is the SMILES notation for [(1R)-1-acetyloxyethyl] adamantane-1-carboxylate?
The canonical SMILES for [(1R)-1-acetyloxyethyl] adamantane-1-carboxylate is CC(=O)O[C@@H](C)OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(1R)-1-acetyloxyethyl] adamantane-1-carboxylate?
The InChIKey is VUNUBTWRRYMCNI-QFGHMXTESA-N. The full InChI is InChI=1S/C15H22O4/c1-9(16)18-10(2)19-14(17)15-6-11-3-12(7-15)5-13(4-11)8-15/h10-13H,3-8H2,1-2H3/t10-,11?,12?,13?,15?/m1/s1.
What are the key properties of [(1R)-1-acetyloxyethyl] adamantane-1-carboxylate?
[(1R)-1-acetyloxyethyl] adamantane-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-acetyloxyethyl] adamantane-1-carboxylate is sourced from PubChem (CID 137488462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).