4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde

C12H21N2O+ — CID 11865383

IUPAC4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde
SMILESO=CN1CC[NH+]([C@H]2C[C@@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C12H20N2O/c15-9-13-3-5-14(6-4-13)12-8-10-1-2-11(12)7-10/h9-12H,1-8H2/p+1/t10-,11+,12+/m1/s1
InChIKeyRCOBELWWYCKOCS-WOPDTQHZSA-O
MW209.31 g/mol
LogP-0.47
Rot. Bonds2

About 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde

4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde (PubChem CID 11865383) has the molecular formula C12H21N2O+ and a molecular weight of 209.31 g/mol. Its IUPAC name is 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde.

Molecular Properties

Compound Name4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde
PubChem CID11865383
Molecular FormulaC12H21N2O+
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde
SMILESO=CN1CC[NH+]([C@H]2C[C@@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C12H20N2O/c15-9-13-3-5-14(6-4-13)12-8-10-1-2-11(12)7-10/h9-12H,1-8H2/p+1/t10-,11+,12+/m1/s1
InChIKeyRCOBELWWYCKOCS-WOPDTQHZSA-O
XLogP-0.47
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde with MolForge

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Related Compounds

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium
CID 7325610
1-(benzenesulfonyl)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium
CID 11878969
4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]morpholin-4-ium
CID 18555426
4-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]morpholin-4-ium
CID 6952467
1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 11877898
[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 11861970
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 11905594
4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde
CID 6938555
(2S,6R)-4-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,6-dimethylmorpholin-4-ium
CID 7012471
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium
CID 2251504
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl] formate
CID 98108160
[4-[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methanone
CID 99726376

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde?
The IUPAC name of 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde (CID 11865383) is 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde.
What is the SMILES notation for 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde?
The canonical SMILES for 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde is O=CN1CC[NH+]([C@H]2C[C@@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde?
The InChIKey is RCOBELWWYCKOCS-WOPDTQHZSA-O. The full InChI is InChI=1S/C12H20N2O/c15-9-13-3-5-14(6-4-13)12-8-10-1-2-11(12)7-10/h9-12H,1-8H2/p+1/t10-,11+,12+/m1/s1.
What are the key properties of 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde?
4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde has a molecular weight of 209.31 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde is sourced from PubChem (CID 11865383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).