2-benzyl-5-formylpiperidine-1-carboxylic acid

C14H17NO3 — CID 175069884

IUPAC2-benzyl-5-formylpiperidine-1-carboxylic acid
SMILESO=CC1CCC(Cc2ccccc2)N(C(=O)O)C1
InChIInChI=1S/C14H17NO3/c16-10-12-6-7-13(15(9-12)14(17)18)8-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H,17,18)
InChIKeyLXIDGCWFPCUKEO-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.19
Rot. Bonds3

About 2-benzyl-5-formylpiperidine-1-carboxylic acid

2-benzyl-5-formylpiperidine-1-carboxylic acid (PubChem CID 175069884) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-benzyl-5-formylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-5-formylpiperidine-1-carboxylic acid
PubChem CID175069884
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-benzyl-5-formylpiperidine-1-carboxylic acid
SMILESO=CC1CCC(Cc2ccccc2)N(C(=O)O)C1
InChIInChI=1S/C14H17NO3/c16-10-12-6-7-13(15(9-12)14(17)18)8-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H,17,18)
InChIKeyLXIDGCWFPCUKEO-UHFFFAOYSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-5-fluoropiperidine-1-carboxylic acid
CID 175168412
2-benzyl-5-methylpiperidine-1-carboxylic acid
CID 175023427
4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 70895994
2-benzyl-4-methylpiperidine-1-carboxylic acid
CID 175595990
1-(3-phenylpropanoyl)piperidine-3-carbaldehyde
CID 82023420
(2S)-2-benzylpiperazine-1-carboxylic acid
CID 141413078
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
2-(1-aminocyclobutyl)-1-(2-benzylpyrrolidin-1-yl)ethanone
CID 79854779
(2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid
CID 90977597
3,5-dibenzylmorpholine-4-carboxylic acid
CID 174864328
(3R)-1-benzylpiperidine-3-carbaldehyde
CID 86316318
(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 90217678

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-formylpiperidine-1-carboxylic acid?
The IUPAC name of 2-benzyl-5-formylpiperidine-1-carboxylic acid (CID 175069884) is 2-benzyl-5-formylpiperidine-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-5-formylpiperidine-1-carboxylic acid?
The canonical SMILES for 2-benzyl-5-formylpiperidine-1-carboxylic acid is O=CC1CCC(Cc2ccccc2)N(C(=O)O)C1.
What is the InChIKey of 2-benzyl-5-formylpiperidine-1-carboxylic acid?
The InChIKey is LXIDGCWFPCUKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-10-12-6-7-13(15(9-12)14(17)18)8-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H,17,18).
What are the key properties of 2-benzyl-5-formylpiperidine-1-carboxylic acid?
2-benzyl-5-formylpiperidine-1-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-formylpiperidine-1-carboxylic acid is sourced from PubChem (CID 175069884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).