2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide

C17H29N2O+ — CID 23308818

IUPAC2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCC1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)NC(=O)C[NH+]1CC=CCC1
InChIInChI=1S/C17H28N2O/c1-16(2)13-7-8-14(11-13)17(16,3)18-15(20)12-19-9-5-4-6-10-19/h4-5,13-14H,6-12H2,1-3H3,(H,18,20)/p+1/t13-,14-,17+/m0/s1
InChIKeyOJCPOTLGLDXZDT-GRDNDAEWSA-O
MW277.43 g/mol
LogP1.16
Rot. Bonds3

About 2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide

2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 23308818) has the molecular formula C17H29N2O+ and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

Compound Name2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
PubChem CID23308818
Molecular FormulaC17H29N2O+
Molecular Weight277.43 g/mol
Exact Mass277.23
IUPAC Name2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCC1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)NC(=O)C[NH+]1CC=CCC1
InChIInChI=1S/C17H28N2O/c1-16(2)13-7-8-14(11-13)17(16,3)18-15(20)12-19-9-5-4-6-10-19/h4-5,13-14H,6-12H2,1-3H3,(H,18,20)/p+1/t13-,14-,17+/m0/s1
InChIKeyOJCPOTLGLDXZDT-GRDNDAEWSA-O
XLogP1.16
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7450841
2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7450843
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7450772
2-(3,6-dihydro-2H-pyridin-1-yl)-N-(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 3231487
N-[(1S,2S,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]butanamide
CID 129405852
2-(cyclohexylamino)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7450824
[2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium
CID 7450792
cyclohexyl-[2-oxo-2-[[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium
CID 7450825
cyclohexylmethyl-[2-oxo-2-[[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium
CID 7450784
2-(4-ethylpiperazin-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 50935453
2-(4-methylpiperazin-1-yl)-N-(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide;hydrochloride
CID 171668951
benzyl-dimethyl-[2-oxo-2-[(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]azanium
CID 3624654

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide?
The IUPAC name of 2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide (CID 23308818) is 2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide.
What is the SMILES notation for 2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide?
The canonical SMILES for 2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide is CC1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)NC(=O)C[NH+]1CC=CCC1.
What is the InChIKey of 2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide?
The InChIKey is OJCPOTLGLDXZDT-GRDNDAEWSA-O. The full InChI is InChI=1S/C17H28N2O/c1-16(2)13-7-8-14(11-13)17(16,3)18-15(20)12-19-9-5-4-6-10-19/h4-5,13-14H,6-12H2,1-3H3,(H,18,20)/p+1/t13-,14-,17+/m0/s1.
What are the key properties of 2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide?
2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 277.43 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 23308818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).