(1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid

C16H22NO4+ — CID 87227474

IUPAC(1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid
SMILESCC1CC[C@](C)(C(=O)O)C[N@+]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO4/c1-12-8-9-16(2,14(18)19)11-17(12,15(20)21)10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H-,18,19,20,21)/p+1/t12?,16-,17-/m0/s1
InChIKeyKVFNALKNYKGYDE-XZNKJRRYSA-O
MW292.35 g/mol
LogP2.95
Rot. Bonds3

About (1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid

(1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid (PubChem CID 87227474) has the molecular formula C16H22NO4+ and a molecular weight of 292.35 g/mol. Its IUPAC name is (1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid
PubChem CID87227474
Molecular FormulaC16H22NO4+
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name(1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid
SMILESCC1CC[C@](C)(C(=O)O)C[N@+]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO4/c1-12-8-9-16(2,14(18)19)11-17(12,15(20)21)10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H-,18,19,20,21)/p+1/t12?,16-,17-/m0/s1
InChIKeyKVFNALKNYKGYDE-XZNKJRRYSA-O
XLogP2.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid
CID 87227664
4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid
CID 171314831
4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid
CID 90015837
(2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid
CID 87794953
1-benzyl-1,2,5-trimethylpyrrolidin-1-ium
CID 89308180
(3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid
CID 87243858
(2S)-1-benzyl-2-tert-butylpyrrolidin-1-ium-1,2-dicarboxylic acid
CID 57113368
(1S,3S)-1-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1,3-dicarboxylic acid
CID 87446479
ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate
CID 171314830
ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate
CID 118993829
1-(benzylamino)-2-methylcyclopentane-1-carboxylic acid
CID 65045391
1-(benzylamino)cyclobutane-1,2-dicarboxylic acid
CID 18971293

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid?
The IUPAC name of (1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid (CID 87227474) is (1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid.
What is the SMILES notation for (1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid?
The canonical SMILES for (1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid is CC1CC[C@](C)(C(=O)O)C[N@+]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of (1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid?
The InChIKey is KVFNALKNYKGYDE-XZNKJRRYSA-O. The full InChI is InChI=1S/C16H21NO4/c1-12-8-9-16(2,14(18)19)11-17(12,15(20)21)10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H-,18,19,20,21)/p+1/t12?,16-,17-/m0/s1.
What are the key properties of (1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid?
(1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid has a molecular weight of 292.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid is sourced from PubChem (CID 87227474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).