(1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

C21H22N2O5 — CID 6970033

IUPAC(1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2[C@@H](C(=O)NCc3ccco3)[C@H]3C=C[C@@H]2O3)cc1
InChIInChI=1S/C21H22N2O5/c1-2-26-14-7-5-13(6-8-14)23-21(25)19-17-10-9-16(28-17)18(19)20(24)22-12-15-4-3-11-27-15/h3-11,16-19H,2,12H2,1H3,(H,22,24)(H,23,25)/t16-,17+,18+,19-/m1/s1
InChIKeyVZVYDTIWJFJFBH-YDZRNGNQSA-N
MW382.42 g/mol
LogP2.50
Rot. Bonds7

About (1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

(1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (PubChem CID 6970033) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
PubChem CID6970033
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2[C@@H](C(=O)NCc3ccco3)[C@H]3C=C[C@@H]2O3)cc1
InChIInChI=1S/C21H22N2O5/c1-2-26-14-7-5-13(6-8-14)23-21(25)19-17-10-9-16(28-17)18(19)20(24)22-12-15-4-3-11-27-15/h3-11,16-19H,2,12H2,1H3,(H,22,24)(H,23,25)/t16-,17+,18+,19-/m1/s1
InChIKeyVZVYDTIWJFJFBH-YDZRNGNQSA-N
XLogP2.50
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide with MolForge

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Related Compounds

(1R,2R,3R,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 1375072
(1S,2R,3S,4S)-3-[(4-ethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98101345
(1R,2R,3R,4S)-3-[(4-ethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1377474
3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 3362593
1-[4-(4-ethoxyphenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea
CID 7944393
[2-(4-ethoxyanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 9333787
(1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride
CID 154923078
5-N-(4-ethoxyphenyl)-3-N-(furan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109104924
2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109085098
N'-(4-ethoxyphenyl)-N-[2-(furan-2-yl)ethyl]oxamide
CID 7584904
[2-(4-ethoxyanilino)-2-oxoethyl]-bis(furan-2-ylmethyl)azanium
CID 8841127
3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)propanamide
CID 19225996

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (CID 6970033) is (1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is CCOc1ccc(NC(=O)[C@H]2[C@@H](C(=O)NCc3ccco3)[C@H]3C=C[C@@H]2O3)cc1.
What is the InChIKey of (1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The InChIKey is VZVYDTIWJFJFBH-YDZRNGNQSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-2-26-14-7-5-13(6-8-14)23-21(25)19-17-10-9-16(28-17)18(19)20(24)22-12-15-4-3-11-27-15/h3-11,16-19H,2,12H2,1H3,(H,22,24)(H,23,25)/t16-,17+,18+,19-/m1/s1.
What are the key properties of (1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
(1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide has a molecular weight of 382.42 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is sourced from PubChem (CID 6970033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).