methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate

C16H17NO2 — CID 102467612

IUPACmethyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C#N)cc1
InChIInChI=1S/C16H17NO2/c1-19-16(18)11-4-2-10(3-5-11)15-13-7-6-12(8-13)14(15)9-17/h2-5,12-15H,6-8H2,1H3/t12-,13+,14+,15-/m1/s1
InChIKeyVQHOJSNXFCKMHT-CBBWQLFWSA-N
MW255.32 g/mol
LogP3.13
Rot. Bonds2

About methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate

methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate (PubChem CID 102467612) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate
PubChem CID102467612
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Namemethyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C#N)cc1
InChIInChI=1S/C16H17NO2/c1-19-16(18)11-4-2-10(3-5-11)15-13-7-6-12(8-13)14(15)9-17/h2-5,12-15H,6-8H2,1H3/t12-,13+,14+,15-/m1/s1
InChIKeyVQHOJSNXFCKMHT-CBBWQLFWSA-N
XLogP3.13
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate with MolForge

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Related Compounds

(1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile
CID 102467610
methyl 4-[(1S,2S,10R,11R,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate
CID 124791061
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 24904224
(1S,2S,10R,11R,12S)-10-(4-methoxycarbonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124788638
methyl 4-[(1S,2S,10R,11R,12S)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoate
CID 126003606
(1S,2R,10R,11R,12S)-10-(4-methoxycarbonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124723378
methyl 4-[(1S,2R,10R,11R,12S)-5,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoate
CID 124789751
(1S,2R,3S,4S)-3-[(4-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51012369
methyl 4-(4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3119561
tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate
CID 134941321
methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate
CID 62960921
1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone
CID 101136009

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate?
The IUPAC name of methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate (CID 102467612) is methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate.
What is the SMILES notation for methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate?
The canonical SMILES for methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate is COC(=O)c1ccc([C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C#N)cc1.
What is the InChIKey of methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate?
The InChIKey is VQHOJSNXFCKMHT-CBBWQLFWSA-N. The full InChI is InChI=1S/C16H17NO2/c1-19-16(18)11-4-2-10(3-5-11)15-13-7-6-12(8-13)14(15)9-17/h2-5,12-15H,6-8H2,1H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate?
methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate has a molecular weight of 255.32 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate is sourced from PubChem (CID 102467612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).