[1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate

C25H38O4 — CID 18684322

IUPAC[1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate
SMILESCC(C)(C)OC(=O)CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C1CC2CCC1C2
InChIInChI=1S/C25H38O4/c1-24(2,3)29-22(26)11-21(20-10-15-4-5-19(20)9-15)28-23(27)25-12-16-6-17(13-25)8-18(7-16)14-25/h15-21H,4-14H2,1-3H3
InChIKeyQXABRBXTZQCYMV-UHFFFAOYSA-N
MW402.58 g/mol
LogP5.28
Rot. Bonds5

About [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate

[1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate (PubChem CID 18684322) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate
PubChem CID18684322
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name[1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate
SMILESCC(C)(C)OC(=O)CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C1CC2CCC1C2
InChIInChI=1S/C25H38O4/c1-24(2,3)29-22(26)11-21(20-10-15-4-5-19(20)9-15)28-23(27)25-12-16-6-17(13-25)8-18(7-16)14-25/h15-21H,4-14H2,1-3H3
InChIKeyQXABRBXTZQCYMV-UHFFFAOYSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate with MolForge

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Related Compounds

2-(1-Adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate
CID 58779919
3-[4-[5-[2-(1-Carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid
CID 154981315
Spiljlmzecvthm-doahexlisa-
CID 21672828
[(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate
CID 13007287
(2-Ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336214
(2-Ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336215
2-(1-Adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336241
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-adamantyl)acetate
CID 18429057
[1-(2-Bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18684321
[1-(2-Bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate
CID 18684323
Tert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate
CID 18684344
[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate
CID 20587132

Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate (CID 18684322) is [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate is CC(C)(C)OC(=O)CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C1CC2CCC1C2.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate?
The InChIKey is QXABRBXTZQCYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4/c1-24(2,3)29-22(26)11-21(20-10-15-4-5-19(20)9-15)28-23(27)25-12-16-6-17(13-25)8-18(7-16)14-25/h15-21H,4-14H2,1-3H3.
What are the key properties of [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate?
[1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate has a molecular weight of 402.58 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate is sourced from PubChem (CID 18684322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).