(1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C14H16N2O3 — CID 175163683

IUPAC(1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=Cc1ccc(CN2C[C@@H]3C[C@H]2CN3C(=O)O)cc1
InChIInChI=1S/C14H16N2O3/c17-9-11-3-1-10(2-4-11)6-15-7-13-5-12(15)8-16(13)14(18)19/h1-4,9,12-13H,5-8H2,(H,18,19)/t12-,13-/m0/s1
InChIKeyBJWZLLSRKPUIJE-STQMWFEESA-N
MW260.29 g/mol
LogP1.44
Rot. Bonds3

About (1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 175163683) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID175163683
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=Cc1ccc(CN2C[C@@H]3C[C@H]2CN3C(=O)O)cc1
InChIInChI=1S/C14H16N2O3/c17-9-11-3-1-10(2-4-11)6-15-7-13-5-12(15)8-16(13)14(18)19/h1-4,9,12-13H,5-8H2,(H,18,19)/t12-,13-/m0/s1
InChIKeyBJWZLLSRKPUIJE-STQMWFEESA-N
XLogP1.44
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 175163683) is (1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is O=Cc1ccc(CN2C[C@@H]3C[C@H]2CN3C(=O)O)cc1.
What is the InChIKey of (1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BJWZLLSRKPUIJE-STQMWFEESA-N. The full InChI is InChI=1S/C14H16N2O3/c17-9-11-3-1-10(2-4-11)6-15-7-13-5-12(15)8-16(13)14(18)19/h1-4,9,12-13H,5-8H2,(H,18,19)/t12-,13-/m0/s1.
What are the key properties of (1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 175163683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).