benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H18O2 — CID 11139299

IUPACbenzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@@H]1[C@@H](C(=O)OCc2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H18O2/c1-11-13-7-8-14(9-13)15(11)16(17)18-10-12-5-3-2-4-6-12/h2-8,11,13-15H,9-10H2,1H3/t11-,13+,14-,15+/m0/s1
InChIKeyDZZPIKFDBDFCEP-PMOUVXMZSA-N
MW242.32 g/mol
LogP3.19
Rot. Bonds3

About benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11139299) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11139299
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Namebenzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@@H]1[C@@H](C(=O)OCc2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H18O2/c1-11-13-7-8-14(9-13)15(11)16(17)18-10-12-5-3-2-4-6-12/h2-8,11,13-15H,9-10H2,1H3/t11-,13+,14-,15+/m0/s1
InChIKeyDZZPIKFDBDFCEP-PMOUVXMZSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
(4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 146030054
(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389504
benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11055843
benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101268069
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
benzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102408258
methyl (2S,3R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58339576
methyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59847813
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164670189
benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate
CID 134979924
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11139299) is benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is C[C@@H]1[C@@H](C(=O)OCc2ccccc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DZZPIKFDBDFCEP-PMOUVXMZSA-N. The full InChI is InChI=1S/C16H18O2/c1-11-13-7-8-14(9-13)15(11)16(17)18-10-12-5-3-2-4-6-12/h2-8,11,13-15H,9-10H2,1H3/t11-,13+,14-,15+/m0/s1.
What are the key properties of benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11139299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).