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

C16H14N2O4 — CID 126381480

IUPAC(1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@]12C=C[C@@H](O1)[C@H](C(=O)O)[C@@H]2C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H14N2O4/c1-16-7-6-11(22-16)12(15(20)21)13(16)14(19)18-10-4-2-9(8-17)3-5-10/h2-7,11-13H,1H3,(H,18,19)(H,20,21)/t11-,12+,13-,16+/m1/s1
InChIKeyDWFGESKGQAQVBL-IATRGZMQSA-N
MW298.30 g/mol
LogP1.54
Rot. Bonds3

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

(1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 126381480) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID126381480
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name(1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@]12C=C[C@@H](O1)[C@H](C(=O)O)[C@@H]2C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H14N2O4/c1-16-7-6-11(22-16)12(15(20)21)13(16)14(19)18-10-4-2-9(8-17)3-5-10/h2-7,11-13H,1H3,(H,18,19)(H,20,21)/t11-,12+,13-,16+/m1/s1
InChIKeyDWFGESKGQAQVBL-IATRGZMQSA-N
XLogP1.54
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.54
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,3R,4S)-3-[(3,5-dichlorophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126374822
(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
(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
(1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126381710
3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6411803
(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
(1R,2S,3R,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385870
(1R,2S,3S,4R)-3-[(3-ethoxycarbonylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385866
(1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385626

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 126381480) is (1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@@]12C=C[C@@H](O1)[C@H](C(=O)O)[C@@H]2C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of (1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DWFGESKGQAQVBL-IATRGZMQSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-16-7-6-11(22-16)12(15(20)21)13(16)14(19)18-10-4-2-9(8-17)3-5-10/h2-7,11-13H,1H3,(H,18,19)(H,20,21)/t11-,12+,13-,16+/m1/s1.
What are the key properties of (1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-[(4-cyanophenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 126381480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).