tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate

C23H34O4 — CID 18684347

IUPACtert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
SMILESCC(C)(C)OC(=O)CC(OC(=O)CC1CC2CCC1C2)C1CC2C=CC1C2
InChIInChI=1S/C23H34O4/c1-23(2,3)27-22(25)13-20(19-11-15-5-7-17(19)9-15)26-21(24)12-18-10-14-4-6-16(18)8-14/h5,7,14-20H,4,6,8-13H2,1-3H3
InChIKeyTXQIJUOBUMNLSQ-UHFFFAOYSA-N
MW374.52 g/mol
LogP4.67
Rot. Bonds6

About tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate

tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate (PubChem CID 18684347) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
PubChem CID18684347
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Nametert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
SMILESCC(C)(C)OC(=O)CC(OC(=O)CC1CC2CCC1C2)C1CC2C=CC1C2
InChIInChI=1S/C23H34O4/c1-23(2,3)27-22(25)13-20(19-11-15-5-7-17(19)9-15)26-21(24)12-18-10-14-4-6-16(18)8-14/h5,7,14-20H,4,6,8-13H2,1-3H3
InChIKeyTXQIJUOBUMNLSQ-UHFFFAOYSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxypropanoate
CID 18684353
[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate
CID 15508717
tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)propanoate
CID 86688864
[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate;tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxypropanoate;cyclohexanecarbonyl chloride
CID 159534126
tert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate
CID 81462502
3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid
CID 159487796
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 22525444
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99724885
propyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 43389559
2-cyclopentylpropan-2-yl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 172716812
tert-butyl 2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]propanoate
CID 66339070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The IUPAC name of tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate (CID 18684347) is tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate.
What is the SMILES notation for tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The canonical SMILES for tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate is CC(C)(C)OC(=O)CC(OC(=O)CC1CC2CCC1C2)C1CC2C=CC1C2.
What is the InChIKey of tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The InChIKey is TXQIJUOBUMNLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4/c1-23(2,3)27-22(25)13-20(19-11-15-5-7-17(19)9-15)26-21(24)12-18-10-14-4-6-16(18)8-14/h5,7,14-20H,4,6,8-13H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate has a molecular weight of 374.52 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate is sourced from PubChem (CID 18684347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).