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

C21H26N2O3 — CID 11922505

IUPAC(1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1ccccc1C[NH+]1CCN(C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C21H26N2O3/c1-14-4-2-3-5-17(14)13-22-8-10-23(11-9-22)20(24)18-15-6-7-16(12-15)19(18)21(25)26/h2-7,15-16,18-19H,8-13H2,1H3,(H,25,26)/t15-,16+,18+,19+/m1/s1
InChIKeyYELZNOOSBRBUHS-NEPXVJNWSA-N
MW354.45 g/mol
LogP-0.59
Rot. Bonds4

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

(1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11922505) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11922505
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1ccccc1C[NH+]1CCN(C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C21H26N2O3/c1-14-4-2-3-5-17(14)13-22-8-10-23(11-9-22)20(24)18-15-6-7-16(12-15)19(18)21(25)26/h2-7,15-16,18-19H,8-13H2,1H3,(H,25,26)/t15-,16+,18+,19+/m1/s1
InChIKeyYELZNOOSBRBUHS-NEPXVJNWSA-N
XLogP-0.59
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

(1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21311416
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4742848
(1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18557845
(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9092139
(1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11922050
azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4746131
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
(5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8642179
(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 6958857
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8641692

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (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) is (1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is Cc1ccccc1C[NH+]1CCN(C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)CC1.
What is the InChIKey of (1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is YELZNOOSBRBUHS-NEPXVJNWSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14-4-2-3-5-17(14)13-22-8-10-23(11-9-22)20(24)18-15-6-7-16(12-15)19(18)21(25)26/h2-7,15-16,18-19H,8-13H2,1H3,(H,25,26)/t15-,16+,18+,19+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 354.45 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11922505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).