3-(adamantane-1-carbonyloxy)-3-phenylpropanoate

C20H23O4- — CID 140784123

IUPAC3-(adamantane-1-carbonyloxy)-3-phenylpropanoate
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)/p-1
InChIKeyCWDDVIXRLUTGFX-UHFFFAOYSA-M
MW327.40 g/mol
LogP2.63
Rot. Bonds5

About 3-(adamantane-1-carbonyloxy)-3-phenylpropanoate

3-(adamantane-1-carbonyloxy)-3-phenylpropanoate (PubChem CID 140784123) has the molecular formula C20H23O4- and a molecular weight of 327.40 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-3-phenylpropanoate.

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-3-phenylpropanoate
PubChem CID140784123
Molecular FormulaC20H23O4-
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name3-(adamantane-1-carbonyloxy)-3-phenylpropanoate
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)/p-1
InChIKeyCWDDVIXRLUTGFX-UHFFFAOYSA-M
XLogP2.63
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid
CID 122607648
3-phenyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)propanoic acid
CID 122626220
3-(adamantane-1-carbonyloxy)-4-methylpentanoate
CID 140752897
[(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate
CID 160583206
2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium
CID 87180676
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514446
1-pyridin-3-ylethyl adamantane-1-carboxylate
CID 23355085
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate
CID 3911430
1-pyridin-4-ylethyl adamantane-1-carboxylate
CID 23355087
N-[(1S)-2-hydroxy-1-phenylethyl]adamantane-1-carboxamide
CID 110001874
(3R)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate
CID 7291560
(3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate
CID 7291562

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-3-phenylpropanoate?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-3-phenylpropanoate (CID 140784123) is 3-(adamantane-1-carbonyloxy)-3-phenylpropanoate.
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-3-phenylpropanoate?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-3-phenylpropanoate is O=C([O-])CC(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-3-phenylpropanoate?
The InChIKey is CWDDVIXRLUTGFX-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(adamantane-1-carbonyloxy)-3-phenylpropanoate?
3-(adamantane-1-carbonyloxy)-3-phenylpropanoate has a molecular weight of 327.40 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyloxy)-3-phenylpropanoate is sourced from PubChem (CID 140784123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).