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

C16H17NO5 — CID 126386586

IUPAC(1R,2S,3R,4R)-3-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@@]2(C)O3)cc1
InChIInChI=1S/C16H17NO5/c1-16-8-7-11(22-16)12(15(19)20)13(16)14(18)17-9-3-5-10(21-2)6-4-9/h3-8,11-13H,1-2H3,(H,17,18)(H,19,20)/t11-,12-,13+,16-/m1/s1
InChIKeyXECGOQLECKSGMU-NFFDBFGFSA-N
MW303.31 g/mol
LogP1.68
Rot. Bonds4

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

(1R,2S,3R,4R)-3-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 126386586) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID126386586
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(1R,2S,3R,4R)-3-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@@]2(C)O3)cc1
InChIInChI=1S/C16H17NO5/c1-16-8-7-11(22-16)12(15(19)20)13(16)14(18)17-9-3-5-10(21-2)6-4-9/h3-8,11-13H,1-2H3,(H,17,18)(H,19,20)/t11-,12-,13+,16-/m1/s1
InChIKeyXECGOQLECKSGMU-NFFDBFGFSA-N
XLogP1.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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,3S,4R)-3-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126380543
(1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126381480
(1R,2S,3R,4S)-3-[(3,5-dichlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126374822
(1R,2S,3R,4R)-3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385015
3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6411803
(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,3R,4R)-3-[[(4-acetamidobenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385847
(1S,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98123638
(1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 100991266
(1R,2S,3R,4S)-3-[(2-chlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126384852
(1R,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126392815

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 126386586) is (1R,2S,3R,4R)-3-[(4-methoxyphenyl)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-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@@]2(C)O3)cc1.
What is the InChIKey of (1R,2S,3R,4R)-3-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XECGOQLECKSGMU-NFFDBFGFSA-N. The full InChI is InChI=1S/C16H17NO5/c1-16-8-7-11(22-16)12(15(19)20)13(16)14(18)17-9-3-5-10(21-2)6-4-9/h3-8,11-13H,1-2H3,(H,17,18)(H,19,20)/t11-,12-,13+,16-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[(4-methoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 126386586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).