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

C14H20N2O4 — CID 25002403

IUPAC(1S,4R)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCN1CCN(C(=O)C2C(C(=O)O)[C@@H]3C=C[C@H]2O3)CC1
InChIInChI=1S/C14H20N2O4/c1-2-15-5-7-16(8-6-15)13(17)11-9-3-4-10(20-9)12(11)14(18)19/h3-4,9-12H,2,5-8H2,1H3,(H,18,19)/t9-,10+,11?,12?/m1/s1
InChIKeyMGSGQMDKEKZXNP-QKEWWQLBSA-N
MW280.32 g/mol
LogP-0.20
Rot. Bonds3

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

(1S,4R)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 25002403) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1S,4R)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID25002403
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(1S,4R)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCN1CCN(C(=O)C2C(C(=O)O)[C@@H]3C=C[C@H]2O3)CC1
InChIInChI=1S/C14H20N2O4/c1-2-15-5-7-16(8-6-15)13(17)11-9-3-4-10(20-9)12(11)14(18)19/h3-4,9-12H,2,5-8H2,1H3,(H,18,19)/t9-,10+,11?,12?/m1/s1
InChIKeyMGSGQMDKEKZXNP-QKEWWQLBSA-N
XLogP-0.20
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 25002403) is (1S,4R)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCN1CCN(C(=O)C2C(C(=O)O)[C@@H]3C=C[C@H]2O3)CC1.
What is the InChIKey of (1S,4R)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is MGSGQMDKEKZXNP-QKEWWQLBSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-15-5-7-16(8-6-15)13(17)11-9-3-4-10(20-9)12(11)14(18)19/h3-4,9-12H,2,5-8H2,1H3,(H,18,19)/t9-,10+,11?,12?/m1/s1.
What are the key properties of (1S,4R)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,4R)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 25002403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).