[(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate

C15H13NO3 — CID 95346451

IUPAC[(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate
SMILESC[C@H](OC(=O)c1ccc(C=O)cc1)c1cccnc1
InChIInChI=1S/C15H13NO3/c1-11(14-3-2-8-16-9-14)19-15(18)13-6-4-12(10-17)5-7-13/h2-11H,1H3/t11-/m0/s1
InChIKeyPCZHNIDEHFYKNT-NSHDSACASA-N
MW255.27 g/mol
LogP2.81
Rot. Bonds4

About [(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate

[(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate (PubChem CID 95346451) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is [(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate
PubChem CID95346451
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name[(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate
SMILESC[C@H](OC(=O)c1ccc(C=O)cc1)c1cccnc1
InChIInChI=1S/C15H13NO3/c1-11(14-3-2-8-16-9-14)19-15(18)13-6-4-12(10-17)5-7-13/h2-11H,1H3/t11-/m0/s1
InChIKeyPCZHNIDEHFYKNT-NSHDSACASA-N
XLogP2.81
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-pyridin-3-ylethoxy)benzaldehyde
CID 82037066
1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
CID 154749513
1-pyridin-3-ylethyl 4-(1,3-thiazol-2-ylsulfamoyl)benzoate
CID 71848758
1-phenylethyl benzoate
CID 174857426
1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate
CID 86813324
1-pyridin-3-ylethyl adamantane-1-carboxylate
CID 23355085
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate
CID 7698144
3-(1-pyridin-3-ylethyl)benzaldehyde
CID 174510753
3-[(1S)-1-propan-2-yloxyethyl]pyridine
CID 134380003
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine
CID 69400823

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate?
The IUPAC name of [(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate (CID 95346451) is [(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate.
What is the SMILES notation for [(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate?
The canonical SMILES for [(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate is C[C@H](OC(=O)c1ccc(C=O)cc1)c1cccnc1.
What is the InChIKey of [(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate?
The InChIKey is PCZHNIDEHFYKNT-NSHDSACASA-N. The full InChI is InChI=1S/C15H13NO3/c1-11(14-3-2-8-16-9-14)19-15(18)13-6-4-12(10-17)5-7-13/h2-11H,1H3/t11-/m0/s1.
What are the key properties of [(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate?
[(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate has a molecular weight of 255.27 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate is sourced from PubChem (CID 95346451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).