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

C16H15NO2 — CID 102408258

IUPACbenzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESN#C[C@@H]1[C@H](C(=O)OCc2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H15NO2/c17-9-14-12-6-7-13(8-12)15(14)16(18)19-10-11-4-2-1-3-5-11/h1-7,12-15H,8,10H2/t12-,13+,14+,15-/m1/s1
InChIKeyAWOSDYNFTXYWJV-CBBWQLFWSA-N
MW253.30 g/mol
LogP2.69
Rot. Bonds3

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

benzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 102408258) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is benzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID102408258
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Namebenzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESN#C[C@@H]1[C@H](C(=O)OCc2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H15NO2/c17-9-14-12-6-7-13(8-12)15(14)16(18)19-10-11-4-2-1-3-5-11/h1-7,12-15H,8,10H2/t12-,13+,14+,15-/m1/s1
InChIKeyAWOSDYNFTXYWJV-CBBWQLFWSA-N
XLogP2.69
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389504
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
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 bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate
CID 18664013
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164670189
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
propan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101444932
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of benzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 102408258) is benzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for benzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for benzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate is N#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-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is AWOSDYNFTXYWJV-CBBWQLFWSA-N. The full InChI is InChI=1S/C16H15NO2/c17-9-14-12-6-7-13(8-12)15(14)16(18)19-10-11-4-2-1-3-5-11/h1-7,12-15H,8,10H2/t12-,13+,14+,15-/m1/s1.
What are the key properties of benzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
benzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 102408258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).