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

C14H16O2 — CID 170698854

IUPACphenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(Oc1ccccc1)C1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H16O2/c15-14(16-12-4-2-1-3-5-12)13-9-10-6-7-11(13)8-10/h1-5,10-11,13H,6-9H2/t10-,11+,13?/m1/s1
InChIKeyWVEZGGNNSONKCC-ILWADHIDSA-N
MW216.28 g/mol
LogP3.03
Rot. Bonds2

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

phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 170698854) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namephenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID170698854
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Namephenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(Oc1ccccc1)C1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H16O2/c15-14(16-12-4-2-1-3-5-12)13-9-10-6-7-11(13)8-10/h1-5,10-11,13H,6-9H2/t10-,11+,13?/m1/s1
InChIKeyWVEZGGNNSONKCC-ILWADHIDSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 176725491
trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 15685593
[3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 176725477
[4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 89397660
[4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 60528076
diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylate
CID 153329333
phenyl 2-phenylcyclobutane-1-carboxylate
CID 143786245
[4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98727525
4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 162122296
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate
CID 146503972
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196

Frequently Asked Questions

What is the IUPAC name of phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate (CID 170698854) is phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate is O=C(Oc1ccccc1)C1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WVEZGGNNSONKCC-ILWADHIDSA-N. The full InChI is InChI=1S/C14H16O2/c15-14(16-12-4-2-1-3-5-12)13-9-10-6-7-11(13)8-10/h1-5,10-11,13H,6-9H2/t10-,11+,13?/m1/s1.
What are the key properties of phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate?
phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 216.28 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 170698854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).