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

C13H20O3 — CID 70880668

IUPACoxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OC1CCCCO1)C1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C13H20O3/c14-13(16-12-3-1-2-6-15-12)11-8-9-4-5-10(11)7-9/h9-12H,1-8H2/t9-,10+,11?,12?/m0/s1
InChIKeyNRTJWQDUMYSJNR-DMOGRIERSA-N
MW224.30 g/mol
LogP2.49
Rot. Bonds2

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

oxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 70880668) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is oxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameoxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID70880668
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameoxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OC1CCCCO1)C1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C13H20O3/c14-13(16-12-3-1-2-6-15-12)11-8-9-4-5-10(11)7-9/h9-12H,1-8H2/t9-,10+,11?,12?/m0/s1
InChIKeyNRTJWQDUMYSJNR-DMOGRIERSA-N
XLogP2.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of oxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate (CID 70880668) is oxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for oxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for oxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate is O=C(OC1CCCCO1)C1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of oxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NRTJWQDUMYSJNR-DMOGRIERSA-N. The full InChI is InChI=1S/C13H20O3/c14-13(16-12-3-1-2-6-15-12)11-8-9-4-5-10(11)7-9/h9-12H,1-8H2/t9-,10+,11?,12?/m0/s1.
What are the key properties of oxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
oxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 70880668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).