3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C20H26N2O4 — CID 17379074

IUPAC3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cccc(N2CCN(C(=O)C3C4CCC(C4)C3C(=O)O)CC2)c1
InChIInChI=1S/C20H26N2O4/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/h2-4,12-14,17-18H,5-11H2,1H3,(H,24,25)
InChIKeyXLHSIAZYPMTQSO-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.09
Rot. Bonds4

About 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 17379074) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID17379074
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cccc(N2CCN(C(=O)C3C4CCC(C4)C3C(=O)O)CC2)c1
InChIInChI=1S/C20H26N2O4/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/h2-4,12-14,17-18H,5-11H2,1H3,(H,24,25)
InChIKeyXLHSIAZYPMTQSO-UHFFFAOYSA-N
XLogP2.09
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,3S,4R)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27519473
(1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23306855
(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98150026
(1R,2R,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521978
2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 3696212
(1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18557523
(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,3S)-3-aminocyclopentyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 124691079
(1R,2S,3S,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557508
[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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 17379074) is 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is COc1cccc(N2CCN(C(=O)C3C4CCC(C4)C3C(=O)O)CC2)c1.
What is the InChIKey of 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XLHSIAZYPMTQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/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/h2-4,12-14,17-18H,5-11H2,1H3,(H,24,25).
What are the key properties of 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 17379074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).