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

C16H17NO4 — CID 124774208

IUPAC(1R,2S,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2O3)c(C)c1
InChIInChI=1S/C16H17NO4/c1-8-3-4-10(9(2)7-8)17-15(18)13-11-5-6-12(21-11)14(13)16(19)20/h3-7,11-14H,1-2H3,(H,17,18)(H,19,20)/t11-,12-,13-,14-/m1/s1
InChIKeyZVVJKZOQIXYVMF-AAVRWANBSA-N
MW287.32 g/mol
LogP1.90
Rot. Bonds3

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

(1R,2S,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124774208) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124774208
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(1R,2S,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2O3)c(C)c1
InChIInChI=1S/C16H17NO4/c1-8-3-4-10(9(2)7-8)17-15(18)13-11-5-6-12(21-11)14(13)16(19)20/h3-7,11-14H,1-2H3,(H,17,18)(H,19,20)/t11-,12-,13-,14-/m1/s1
InChIKeyZVVJKZOQIXYVMF-AAVRWANBSA-N
XLogP1.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99726333
(1S,2R,3S,4R)-3-[(4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10707400
(1R,2S,3R,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390351
(1R,2R,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124581110
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869104
(1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1269264
(1S,2R,3R,4R)-3-[(2-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895727
(1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720104
(1R,2S,3R,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712876
(1S,2R,3R,4S)-3-[(2-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98100559
3-[(2-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4205745
(1S,2R,3R,4S)-3-[(2-iodophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98296972

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124774208) is (1R,2S,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2O3)c(C)c1.
What is the InChIKey of (1R,2S,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZVVJKZOQIXYVMF-AAVRWANBSA-N. The full InChI is InChI=1S/C16H17NO4/c1-8-3-4-10(9(2)7-8)17-15(18)13-11-5-6-12(21-11)14(13)16(19)20/h3-7,11-14H,1-2H3,(H,17,18)(H,19,20)/t11-,12-,13-,14-/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124774208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).