(1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H24N2O4 — CID 23306855

IUPAC(1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cccc(N2CCN(C(=O)[C@@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@@H]3C4)CC2)c1
InChIInChI=1S/C20H24N2O4/c1-26-16-4-2-3-15(12-16)21-7-9-22(10-8-21)19(23)17-13-5-6-14(11-13)18(17)20(24)25/h2-6,12-14,17-18H,7-11H2,1H3,(H,24,25)/t13-,14-,17+,18+/m1/s1
InChIKeyKUUWFNGPAWIKMU-KNCCTNLNSA-N
MW356.42 g/mol
LogP1.87
Rot. Bonds4

About (1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 23306855) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID23306855
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cccc(N2CCN(C(=O)[C@@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@@H]3C4)CC2)c1
InChIInChI=1S/C20H24N2O4/c1-26-16-4-2-3-15(12-16)21-7-9-22(10-8-21)19(23)17-13-5-6-14(11-13)18(17)20(24)25/h2-6,12-14,17-18H,7-11H2,1H3,(H,24,25)/t13-,14-,17+,18+/m1/s1
InChIKeyKUUWFNGPAWIKMU-KNCCTNLNSA-N
XLogP1.87
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379074
(1S,2S,3S,4R)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27519473
(1R,2S,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895017
2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 3696212
(1R,2R,3S,4R)-3-[4-(4-chlorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100706183
[(1S,3S)-3-aminocyclopentyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 124691079
[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidin-4-yl]methanone
CID 50771965
[1-(3-methoxyphenyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 11573068
1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 94670838
(1R,2S,3R,4R)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98140474

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 23306855) is (1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1cccc(N2CCN(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,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KUUWFNGPAWIKMU-KNCCTNLNSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-26-16-4-2-3-15(12-16)21-7-9-22(10-8-21)19(23)17-13-5-6-14(11-13)18(17)20(24)25/h2-6,12-14,17-18H,7-11H2,1H3,(H,24,25)/t13-,14-,17+,18+/m1/s1.
What are the key properties of (1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 23306855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).