(1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H24N2O5 — CID 98462193

IUPAC(1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOc1ccccc1N1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@H]2O3)CC1
InChIInChI=1S/C20H24N2O5/c1-2-26-14-6-4-3-5-13(14)21-9-11-22(12-10-21)19(23)17-15-7-8-16(27-15)18(17)20(24)25/h3-8,15-18H,2,9-12H2,1H3,(H,24,25)/t15-,16-,17-,18-/m0/s1
InChIKeyMBDNLTSNCJNFJT-XSLAGTTESA-N
MW372.42 g/mol
LogP1.39
Rot. Bonds5

About (1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98462193) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98462193
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name(1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOc1ccccc1N1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@H]2O3)CC1
InChIInChI=1S/C20H24N2O5/c1-2-26-14-6-4-3-5-13(14)21-9-11-22(12-10-21)19(23)17-15-7-8-16(27-15)18(17)20(24)25/h3-8,15-18H,2,9-12H2,1H3,(H,24,25)/t15-,16-,17-,18-/m0/s1
InChIKeyMBDNLTSNCJNFJT-XSLAGTTESA-N
XLogP1.39
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 154911371
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 75460850
[4-(2-ethoxyphenyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119827324
[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9415493
(1S,2R,3R,4S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98299393
[4-(2-ethoxyphenyl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119827264
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903657
(4R)-4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 9415361
(E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 35071943
(1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124764073
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 78781102

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98462193) is (1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCOc1ccccc1N1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@H]2O3)CC1.
What is the InChIKey of (1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is MBDNLTSNCJNFJT-XSLAGTTESA-N. The full InChI is InChI=1S/C20H24N2O5/c1-2-26-14-6-4-3-5-13(14)21-9-11-22(12-10-21)19(23)17-15-7-8-16(27-15)18(17)20(24)25/h3-8,15-18H,2,9-12H2,1H3,(H,24,25)/t15-,16-,17-,18-/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98462193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).