tert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate

C17H30O3 — CID 20587130

IUPACtert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
SMILESCC1C2CC(CC(O)CC(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C17H30O3/c1-10-11(2)15-8-12(10)6-13(15)7-14(18)9-16(19)20-17(3,4)5/h10-15,18H,6-9H2,1-5H3
InChIKeyWGPFYOWLJQTTMX-UHFFFAOYSA-N
MW282.42 g/mol
LogP3.40
Rot. Bonds4

About tert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate

tert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate (PubChem CID 20587130) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is tert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
PubChem CID20587130
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Nametert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
SMILESCC1C2CC(CC(O)CC(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C17H30O3/c1-10-11(2)15-8-12(10)6-13(15)7-14(18)9-16(19)20-17(3,4)5/h10-15,18H,6-9H2,1-5H3
InChIKeyWGPFYOWLJQTTMX-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate with MolForge

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Related Compounds

(3R)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid
CID 18503908
ethyl (3R)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate
CID 18503909
(3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid
CID 18523712
ethyl (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate
CID 18523713
3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 2750884
2-Hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
CID 2770860
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 20587144
[1,1,1,7,7,7-Hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 21053321
(8,8,8-Trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 57734481
[5,5,5-Trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 57944195
[1,1,1-Trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57954216
[5,5,5-Trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate
CID 58193677

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The IUPAC name of tert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate (CID 20587130) is tert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The canonical SMILES for tert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate is CC1C2CC(CC(O)CC(=O)OC(C)(C)C)C(C2)C1C.
What is the InChIKey of tert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The InChIKey is WGPFYOWLJQTTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-10-11(2)15-8-12(10)6-13(15)7-14(18)9-16(19)20-17(3,4)5/h10-15,18H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
tert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate has a molecular weight of 282.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate is sourced from PubChem (CID 20587130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).