diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate

C13H20O4 — CID 58077966

IUPACdiethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)C1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)OCC
InChIInChI=1S/C13H20O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h8-11H,3-7H2,1-2H3/t8-,9+,10+,11?/m0/s1
InChIKeyYRPNQIAJKKZJBQ-JSBCTHHUSA-N
MW240.30 g/mol
LogP1.77
Rot. Bonds4

About diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate

diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 58077966) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID58077966
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)C1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)OCC
InChIInChI=1S/C13H20O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h8-11H,3-7H2,1-2H3/t8-,9+,10+,11?/m0/s1
InChIKeyYRPNQIAJKKZJBQ-JSBCTHHUSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl (1R,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 98135731
ethyl (1S,2R,3S,4R)-3-[cyclopropyl(methyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 142701505
ethyl 3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 122519866
ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 131632299
ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate
CID 146555568
ethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 145490789
ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 154706269
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl (1S,5R)-bicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 159150821

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 58077966) is diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(=O)C1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is YRPNQIAJKKZJBQ-JSBCTHHUSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h8-11H,3-7H2,1-2H3/t8-,9+,10+,11?/m0/s1.
What are the key properties of diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate?
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 58077966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).