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

C15H17NO2 — CID 129406762

IUPAC(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESC[C@@H](c1ccccc1)N1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C15H17NO2/c1-10(11-5-3-2-4-6-11)16-13-8-7-12(9-13)14(16)15(17)18/h2-8,10,12-14H,9H2,1H3,(H,17,18)/t10-,12-,13-,14-/m0/s1
InChIKeyANRYFIXVEGOQRE-PYJNHQTQSA-N
MW243.31 g/mol
LogP2.46
Rot. Bonds3

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

(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (PubChem CID 129406762) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
PubChem CID129406762
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESC[C@@H](c1ccccc1)N1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C15H17NO2/c1-10(11-5-3-2-4-6-11)16-13-8-7-12(9-13)14(16)15(17)18/h2-8,10,12-14H,9H2,1H3,(H,17,18)/t10-,12-,13-,14-/m0/s1
InChIKeyANRYFIXVEGOQRE-PYJNHQTQSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The IUPAC name of (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (CID 129406762) is (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.
What is the SMILES notation for (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The canonical SMILES for (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is C[C@@H](c1ccccc1)N1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The InChIKey is ANRYFIXVEGOQRE-PYJNHQTQSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10(11-5-3-2-4-6-11)16-13-8-7-12(9-13)14(16)15(17)18/h2-8,10,12-14H,9H2,1H3,(H,17,18)/t10-,12-,13-,14-/m0/s1.
What are the key properties of (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid has a molecular weight of 243.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is sourced from PubChem (CID 129406762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).