(1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H21N3O3 — CID 11922050

IUPAC(1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H21N3O3/c22-17(15-12-4-5-13(11-12)16(15)18(23)24)21-9-7-20(8-10-21)14-3-1-2-6-19-14/h1-6,12-13,15-16H,7-11H2,(H,23,24)/t12-,13+,15-,16+/m1/s1
InChIKeyJFCFKFSPPVWIHV-CLWVCHIJSA-N
MW327.38 g/mol
LogP-0.66
Rot. Bonds3

About (1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11922050) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11922050
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H21N3O3/c22-17(15-12-4-5-13(11-12)16(15)18(23)24)21-9-7-20(8-10-21)14-3-1-2-6-19-14/h1-6,12-13,15-16H,7-11H2,(H,23,24)/t12-,13+,15-,16+/m1/s1
InChIKeyJFCFKFSPPVWIHV-CLWVCHIJSA-N
XLogP-0.66
TPSA77.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895017
(1S,2R,3R,4R)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50904265
(1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21311418
(1R,2S,3S,4S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11865345
(1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18557845
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
(1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11922505
(1S,2R,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720180
(1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51012041
3-(4-benzhydrylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2862936
(1R,2S,3R,4R)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98140474
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 7332864

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11922050) is (1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])[C@@H]1[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JFCFKFSPPVWIHV-CLWVCHIJSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-17(15-12-4-5-13(11-12)16(15)18(23)24)21-9-7-20(8-10-21)14-3-1-2-6-19-14/h1-6,12-13,15-16H,7-11H2,(H,23,24)/t12-,13+,15-,16+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 327.38 g/mol, XLogP of -0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11922050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).