dipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate

C15H22O5 — CID 134922308

IUPACdipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)C(=O)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C15H22O5/c1-8(2)19-13(17)15(14(18)20-9(3)4)11-6-5-10(7-11)12(15)16/h8-11H,5-7H2,1-4H3/t10-,11+/m1/s1
InChIKeyQDCCDXNWQFAYHR-MNOVXSKESA-N
MW282.34 g/mol
LogP1.88
Rot. Bonds4

About dipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate

dipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate (PubChem CID 134922308) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is dipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate
PubChem CID134922308
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namedipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)C(=O)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C15H22O5/c1-8(2)19-13(17)15(14(18)20-9(3)4)11-6-5-10(7-11)12(15)16/h8-11H,5-7H2,1-4H3/t10-,11+/m1/s1
InChIKeyQDCCDXNWQFAYHR-MNOVXSKESA-N
XLogP1.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 12481515
Methyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 373311
Ethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 519961
ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 134933110
ethyl (1S,2R,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 134933203
Diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate
CID 154714208
Bicyclo[2.2.1]heptane-2,3-dione, 6-(acetyloxy)-1,5,5-trimethyl-, endo-
CID 538909
[3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate
CID 11770863
2,2-Diethyl 5-oxo-octahydropentalene-2,2-dicarboxylate
CID 15647195
2-(Methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 135042693
Ethyl 3-(3,3-dimethylbicyclo[2.2.1]heptan-2-yl)propanoate
CID 14201281
3-(2-Bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoic acid
CID 117970273

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate?
The IUPAC name of dipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate (CID 134922308) is dipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate is CC(C)OC(=O)C1(C(=O)OC(C)C)C(=O)[C@@H]2CC[C@H]1C2.
What is the InChIKey of dipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate?
The InChIKey is QDCCDXNWQFAYHR-MNOVXSKESA-N. The full InChI is InChI=1S/C15H22O5/c1-8(2)19-13(17)15(14(18)20-9(3)4)11-6-5-10(7-11)12(15)16/h8-11H,5-7H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of dipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate?
dipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate is sourced from PubChem (CID 134922308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).