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

C20H32O4 — CID 18684324

IUPAC[1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate
SMILESCC(C)(C)OC(=O)CC(OC(=O)C1CCCC1)C1CC2CCC1C2
InChIInChI=1S/C20H32O4/c1-20(2,3)24-18(21)12-17(16-11-13-8-9-15(16)10-13)23-19(22)14-6-4-5-7-14/h13-17H,4-12H2,1-3H3
InChIKeyFXCVCPKLXRTFBK-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.26
Rot. Bonds5

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

[1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate (PubChem CID 18684324) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate
PubChem CID18684324
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name[1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate
SMILESCC(C)(C)OC(=O)CC(OC(=O)C1CCCC1)C1CC2CCC1C2
InChIInChI=1S/C20H32O4/c1-20(2,3)24-18(21)12-17(16-11-13-8-9-15(16)10-13)23-19(22)14-6-4-5-7-14/h13-17H,4-12H2,1-3H3
InChIKeyFXCVCPKLXRTFBK-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 20587144
[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
CID 20608157
[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
CID 20608178
Tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 89667508
2,3-Dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 90781442
3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate
CID 140669892
3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate
CID 140669901
3-(2-Bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate
CID 140669916
Tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane
CID 157108094
3-Cyclopentyl-2,2-difluoro-3-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxypropanoate
CID 172480921
Diethyl bicyclo[2.2.1]heptane-2,2-dicarboxylate
CID 12610624
dipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate
CID 134922308

Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate (CID 18684324) is [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate is CC(C)(C)OC(=O)CC(OC(=O)C1CCCC1)C1CC2CCC1C2.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate?
The InChIKey is FXCVCPKLXRTFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-20(2,3)24-18(21)12-17(16-11-13-8-9-15(16)10-13)23-19(22)14-6-4-5-7-14/h13-17H,4-12H2,1-3H3.
What are the key properties of [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate?
[1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate has a molecular weight of 336.47 g/mol, XLogP of 4.26, 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] cyclopentanecarboxylate is sourced from PubChem (CID 18684324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).