(4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H15NO2 — CID 18556460

IUPAC(4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESN#Cc1ccc(COC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C16H15NO2/c17-9-11-1-3-12(4-2-11)10-19-16(18)15-8-13-5-6-14(15)7-13/h1-6,13-15H,7-8,10H2/t13-,14-,15+/m0/s1
InChIKeyYTZKSAFHTYQRCR-SOUVJXGZSA-N
MW253.30 g/mol
LogP2.81
Rot. Bonds3

About (4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

(4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18556460) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18556460
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESN#Cc1ccc(COC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C16H15NO2/c17-9-11-1-3-12(4-2-11)10-19-16(18)15-8-13-5-6-14(15)7-13/h1-6,13-15H,7-8,10H2/t13-,14-,15+/m0/s1
InChIKeyYTZKSAFHTYQRCR-SOUVJXGZSA-N
XLogP2.81
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 ≤ 52.81
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

(3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 146517013
(3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171393614
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 122156009
[2-(3-cyanoanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23879646
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124933514
2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 67291620
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
pyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101246147
[3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59638329
6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101050301
2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023936

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18556460) is (4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is N#Cc1ccc(COC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of (4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is YTZKSAFHTYQRCR-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H15NO2/c17-9-11-1-3-12(4-2-11)10-19-16(18)15-8-13-5-6-14(15)7-13/h1-6,13-15H,7-8,10H2/t13-,14-,15+/m0/s1.
What are the key properties of (4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18556460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).