(1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

C14H15NO2 — CID 98462583

IUPAC(1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C=C[C@@H](C2)N1Cc1ccccc1
InChIInChI=1S/C14H15NO2/c16-14(17)13-11-6-7-12(8-11)15(13)9-10-4-2-1-3-5-10/h1-7,11-13H,8-9H2,(H,16,17)/t11-,12-,13+/m0/s1
InChIKeyOYSLXVACFHMIGI-RWMBFGLXSA-N
MW229.28 g/mol
LogP1.90
Rot. Bonds3

About (1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

(1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (PubChem CID 98462583) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
PubChem CID98462583
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C=C[C@@H](C2)N1Cc1ccccc1
InChIInChI=1S/C14H15NO2/c16-14(17)13-11-6-7-12(8-11)15(13)9-10-4-2-1-3-5-10/h1-7,11-13H,8-9H2,(H,16,17)/t11-,12-,13+/m0/s1
InChIKeyOYSLXVACFHMIGI-RWMBFGLXSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 101411862
(1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene
CID 118951753
methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 121205295
(3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid
CID 118951531
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 129406762
(3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 69134622
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The IUPAC name of (1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (CID 98462583) is (1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.
What is the SMILES notation for (1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The canonical SMILES for (1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)N1Cc1ccccc1.
What is the InChIKey of (1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The InChIKey is OYSLXVACFHMIGI-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H15NO2/c16-14(17)13-11-6-7-12(8-11)15(13)9-10-4-2-1-3-5-10/h1-7,11-13H,8-9H2,(H,16,17)/t11-,12-,13+/m0/s1.
What are the key properties of (1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
(1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is sourced from PubChem (CID 98462583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).