ethyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate

C10H16O2 — CID 21118411

IUPACethyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C10H16O2/c1-2-12-10(11)9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3/t7-,8+,9-/m1/s1
InChIKeyCIHQTYMOCREEQU-HRDYMLBCSA-N
MW168.24 g/mol
LogP1.99
Rot. Bonds2

About ethyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21118411) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is ethyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21118411
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nameethyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C10H16O2/c1-2-12-10(11)9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3/t7-,8+,9-/m1/s1
InChIKeyCIHQTYMOCREEQU-HRDYMLBCSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate (CID 21118411) is ethyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of ethyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CIHQTYMOCREEQU-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-12-10(11)9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3/t7-,8+,9-/m1/s1.
What are the key properties of ethyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 168.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21118411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).