(1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H20N2O4 — CID 98219368

IUPAC(1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)Nc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1C
InChIInChI=1S/C18H20N2O4/c1-9-7-13(5-6-14(9)19-10(2)21)20-17(22)15-11-3-4-12(8-11)16(15)18(23)24/h3-7,11-12,15-16H,8H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12-,15+,16-/m0/s1
InChIKeyDYDMIMJZTOFNMZ-RKLWJJNISA-N
MW328.37 g/mol
LogP2.41
Rot. Bonds4

About (1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98219368) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98219368
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)Nc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1C
InChIInChI=1S/C18H20N2O4/c1-9-7-13(5-6-14(9)19-10(2)21)20-17(22)15-11-3-4-12(8-11)16(15)18(23)24/h3-7,11-12,15-16H,8H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12-,15+,16-/m0/s1
InChIKeyDYDMIMJZTOFNMZ-RKLWJJNISA-N
XLogP2.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(1R,2S,3R,4S)-3-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11903009
3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6470679
(1R,2S,3S,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292039
(1R,2R,3R,4R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715297
(1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11904433
(1R,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681328
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1R,2R,3R,4R)-3-[(3,4-difluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712093
(1S,2R,3R,4R)-3-[(3,4-dibromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50937493
(1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336522

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98219368) is (1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(=O)Nc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1C.
What is the InChIKey of (1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DYDMIMJZTOFNMZ-RKLWJJNISA-N. The full InChI is InChI=1S/C18H20N2O4/c1-9-7-13(5-6-14(9)19-10(2)21)20-17(22)15-11-3-4-12(8-11)16(15)18(23)24/h3-7,11-12,15-16H,8H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12-,15+,16-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98219368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).