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

C18H19NO6 — CID 126385870

IUPAC(1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOC(=O)c1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@@]2(C)O3)c1
InChIInChI=1S/C18H19NO6/c1-3-24-17(23)10-5-4-6-11(9-10)19-15(20)14-13(16(21)22)12-7-8-18(14,2)25-12/h4-9,12-14H,3H2,1-2H3,(H,19,20)(H,21,22)/t12-,13-,14+,18-/m1/s1
InChIKeyFDYAIOMNHOBMFG-ZUMXRPEOSA-N
MW345.35 g/mol
LogP1.85
Rot. Bonds5

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

(1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 126385870) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID126385870
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name(1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOC(=O)c1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@@]2(C)O3)c1
InChIInChI=1S/C18H19NO6/c1-3-24-17(23)10-5-4-6-11(9-10)19-15(20)14-13(16(21)22)12-7-8-18(14,2)25-12/h4-9,12-14H,3H2,1-2H3,(H,19,20)(H,21,22)/t12-,13-,14+,18-/m1/s1
InChIKeyFDYAIOMNHOBMFG-ZUMXRPEOSA-N
XLogP1.85
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385866
(1R,2R,3S,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385862
(1R,2S,3R,4R)-4-methyl-3-[(4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385375
(1R,2S,3R,4S)-3-[(3,5-dichlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126374822
ethyl 3-[[(1S,5S,6R,7R)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
CID 41008962
ethyl 3-[[(1R,5R,6S,7R)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
CID 124577616
(1R,2S,3R,4R)-3-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126386586
(1R,2R,3S,4S)-3-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126374965
(1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126381480
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
CID 176527464
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 126385870) is (1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@@]2(C)O3)c1.
What is the InChIKey of (1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FDYAIOMNHOBMFG-ZUMXRPEOSA-N. The full InChI is InChI=1S/C18H19NO6/c1-3-24-17(23)10-5-4-6-11(9-10)19-15(20)14-13(16(21)22)12-7-8-18(14,2)25-12/h4-9,12-14H,3H2,1-2H3,(H,19,20)(H,21,22)/t12-,13-,14+,18-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 126385870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).