benzaldehyde;1,3-dimethylcyclopentane;1-methylpiperidine-4-carboxylic acid

C21H33NO3 — CID 143807784

IUPACbenzaldehyde;1,3-dimethylcyclopentane;1-methylpiperidine-4-carboxylic acid
SMILESCC1CCC(C)C1.CN1CCC(C(=O)O)CC1.O=Cc1ccccc1
InChIInChI=1S/C7H13NO2.C7H6O.C7H14/c1-8-4-2-6(3-5-8)7(9)10;8-6-7-4-2-1-3-5-7;1-6-3-4-7(2)5-6/h6H,2-5H2,1H3,(H,9,10);1-6H;6-7H,3-5H2,1-2H3
InChIKeyRZCHWVPKUCTGHR-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.35
Rot. Bonds2

About benzaldehyde;1,3-dimethylcyclopentane;1-methylpiperidine-4-carboxylic acid

benzaldehyde;1,3-dimethylcyclopentane;1-methylpiperidine-4-carboxylic acid (PubChem CID 143807784) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is benzaldehyde;1,3-dimethylcyclopentane;1-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Namebenzaldehyde;1,3-dimethylcyclopentane;1-methylpiperidine-4-carboxylic acid
PubChem CID143807784
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Namebenzaldehyde;1,3-dimethylcyclopentane;1-methylpiperidine-4-carboxylic acid
SMILESCC1CCC(C)C1.CN1CCC(C(=O)O)CC1.O=Cc1ccccc1
InChIInChI=1S/C7H13NO2.C7H6O.C7H14/c1-8-4-2-6(3-5-8)7(9)10;8-6-7-4-2-1-3-5-7;1-6-3-4-7(2)5-6/h6H,2-5H2,1H3,(H,9,10);1-6H;6-7H,3-5H2,1-2H3
InChIKeyRZCHWVPKUCTGHR-UHFFFAOYSA-N
XLogP4.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methylpiperidine-4-carboxylic acid;hydrate
CID 69434793
1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride
CID 159086943
cyclohexanecarboxylic acid;4-phenylbenzaldehyde
CID 160797265
1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 87405154
2-(1-methylpiperidine-4-carbonyl)benzoic acid
CID 116836422
azane;cyclohexanecarboxylic acid;4-phenylbenzaldehyde
CID 23291608
1-(2-carboxyphenyl)piperidine-4-carboxylic acid
CID 82537864
1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid
CID 132984174
ethane;(1-methylpiperidin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 171069680
benzaldehyde;ethane;methanol
CID 143448374
3,6-dimethylcycloheptane-1-carboxylic acid
CID 59898167
benzaldehyde;prop-2-enoyl chloride
CID 21322755

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;1,3-dimethylcyclopentane;1-methylpiperidine-4-carboxylic acid?
The IUPAC name of benzaldehyde;1,3-dimethylcyclopentane;1-methylpiperidine-4-carboxylic acid (CID 143807784) is benzaldehyde;1,3-dimethylcyclopentane;1-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for benzaldehyde;1,3-dimethylcyclopentane;1-methylpiperidine-4-carboxylic acid?
The canonical SMILES for benzaldehyde;1,3-dimethylcyclopentane;1-methylpiperidine-4-carboxylic acid is CC1CCC(C)C1.CN1CCC(C(=O)O)CC1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;1,3-dimethylcyclopentane;1-methylpiperidine-4-carboxylic acid?
The InChIKey is RZCHWVPKUCTGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C7H6O.C7H14/c1-8-4-2-6(3-5-8)7(9)10;8-6-7-4-2-1-3-5-7;1-6-3-4-7(2)5-6/h6H,2-5H2,1H3,(H,9,10);1-6H;6-7H,3-5H2,1-2H3.
What are the key properties of benzaldehyde;1,3-dimethylcyclopentane;1-methylpiperidine-4-carboxylic acid?
benzaldehyde;1,3-dimethylcyclopentane;1-methylpiperidine-4-carboxylic acid has a molecular weight of 347.50 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;1,3-dimethylcyclopentane;1-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 143807784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).