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

C18H20N2O4 — CID 98135485

IUPAC(1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C18H20N2O4/c21-17(15-13-6-7-14(24-13)16(15)18(22)23)20-10-8-19(9-11-20)12-4-2-1-3-5-12/h1-7,13-16H,8-11H2,(H,22,23)/t13-,14-,15+,16-/m0/s1
InChIKeyILHMZKQAVNFOKX-JONQDZQNSA-N
MW328.37 g/mol
LogP0.99
Rot. Bonds3

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

(1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98135485) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98135485
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C18H20N2O4/c21-17(15-13-6-7-14(24-13)16(15)18(22)23)20-10-8-19(9-11-20)12-4-2-1-3-5-12/h1-7,13-16H,8-11H2,(H,22,23)/t13-,14-,15+,16-/m0/s1
InChIKeyILHMZKQAVNFOKX-JONQDZQNSA-N
XLogP0.99
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.99
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

3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4111866
(1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98149904
(1R,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99872547
(1R,2R,3S,4R)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716964
(1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98266915
3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3151273
(1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124713500
(1S,2R,3R,4R)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51410943
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712441
(1R,2S,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895017
(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
(1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98462193

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98135485) is (1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ILHMZKQAVNFOKX-JONQDZQNSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-17(15-13-6-7-14(24-13)16(15)18(22)23)20-10-8-19(9-11-20)12-4-2-1-3-5-12/h1-7,13-16H,8-11H2,(H,22,23)/t13-,14-,15+,16-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98135485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).