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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Related Compounds

oxan-2-yl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate
CID 140997261
oxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate
CID 59918644
2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid
CID 154081225
oxetan-2-yl cyclohexanecarboxylate
CID 91463497
2-(2-bicyclo[2.2.1]heptanylperoxy)oxane;prop-2-enoic acid
CID 87233808
oxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 18724147
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
oxan-2-yl 2-methylbut-2-enoate
CID 68809756
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
oxan-2-yl adamantane-1-carboxylate
CID 22723774
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
tris(oxan-2-yl) benzene-1,3,5-tricarboxylate
CID 139603181

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).