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

C21H26N2O4 — CID 18557663

IUPAC(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1cccc(C[NH+]2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])[C@@H]4C=C[C@@H]3C4)CC2)c1
InChIInChI=1S/C21H26N2O4/c1-27-17-4-2-3-14(11-17)13-22-7-9-23(10-8-22)20(24)18-15-5-6-16(12-15)19(18)21(25)26/h2-6,11,15-16,18-19H,7-10,12-13H2,1H3,(H,25,26)/t15-,16-,18-,19+/m1/s1
InChIKeyQPWGHFYPCHTRPZ-RWQQGDIJSA-N
MW370.45 g/mol
LogP-0.89
Rot. Bonds5

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

(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18557663) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18557663
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1cccc(C[NH+]2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])[C@@H]4C=C[C@@H]3C4)CC2)c1
InChIInChI=1S/C21H26N2O4/c1-27-17-4-2-3-14(11-17)13-22-7-9-23(10-8-22)20(24)18-15-5-6-16(12-15)19(18)21(25)26/h2-6,11,15-16,18-19H,7-10,12-13H2,1H3,(H,25,26)/t15-,16-,18-,19+/m1/s1
InChIKeyQPWGHFYPCHTRPZ-RWQQGDIJSA-N
XLogP-0.89
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)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,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
(1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23306855
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
(1R,2S,3S,4R)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23306820
1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337838
2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 44662275
[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 4921693
[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 4744212
1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7439611
1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8749202
ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8759968

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18557663) is (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is COc1cccc(C[NH+]2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])[C@@H]4C=C[C@@H]3C4)CC2)c1.
What is the InChIKey of (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is QPWGHFYPCHTRPZ-RWQQGDIJSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-27-17-4-2-3-14(11-17)13-22-7-9-23(10-8-22)20(24)18-15-5-6-16(12-15)19(18)21(25)26/h2-6,11,15-16,18-19H,7-10,12-13H2,1H3,(H,25,26)/t15-,16-,18-,19+/m1/s1.
What are the key properties of (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 370.45 g/mol, XLogP of -0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18557663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).