3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid

C20H24O4 — CID 122607648

IUPAC3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid
SMILESO=C(O)CC(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C20H24O4/c21-18(22)9-17(16-4-2-1-3-5-16)24-19(23)20-10-13-6-14(11-20)8-15(7-13)12-20/h1-5,13-15,17H,6-12H2,(H,21,22)
InChIKeyCWDDVIXRLUTGFX-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.96
Rot. Bonds5

About 3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid

3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid (PubChem CID 122607648) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid
PubChem CID122607648
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid
SMILESO=C(O)CC(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C20H24O4/c21-18(22)9-17(16-4-2-1-3-5-16)24-19(23)20-10-13-6-14(11-20)8-15(7-13)12-20/h1-5,13-15,17H,6-12H2,(H,21,22)
InChIKeyCWDDVIXRLUTGFX-UHFFFAOYSA-N
XLogP3.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(adamantane-1-carbonyloxy)-3-phenylpropanoate
CID 140784123
3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid
CID 122626220
[(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate
CID 160583206
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514446
N-[(1S)-2-hydroxy-1-phenylethyl]adamantane-1-carboxamide
CID 110001874
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] adamantane-1-carboxylate
CID 9017878
3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl
CID 19790806
1-pyridin-3-ylethyl adamantane-1-carboxylate
CID 23355085
3-methoxy-3-phenylpropanoic acid
CID 13379217
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate
CID 3911430
1-pyridin-4-ylethyl adamantane-1-carboxylate
CID 23355087
N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide
CID 9398026

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid (CID 122607648) is 3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid is O=C(O)CC(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid?
The InChIKey is CWDDVIXRLUTGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c21-18(22)9-17(16-4-2-1-3-5-16)24-19(23)20-10-13-6-14(11-20)8-15(7-13)12-20/h1-5,13-15,17H,6-12H2,(H,21,22).
What are the key properties of 3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid?
3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid has a molecular weight of 328.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid is sourced from PubChem (CID 122607648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).