(1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H21NO3 — CID 98298179

IUPAC(1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(C)c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C)c1
InChIInChI=1S/C18H21NO3/c1-9-6-10(2)16(11(3)7-9)19-17(20)14-12-4-5-13(8-12)15(14)18(21)22/h4-7,12-15H,8H2,1-3H3,(H,19,20)(H,21,22)/t12-,13-,14+,15-/m0/s1
InChIKeyYZPOFGUAYMVABJ-XQLPTFJDSA-N
MW299.37 g/mol
LogP3.07
Rot. Bonds3

About (1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98298179) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98298179
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(C)c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C)c1
InChIInChI=1S/C18H21NO3/c1-9-6-10(2)16(11(3)7-9)19-17(20)14-12-4-5-13(8-12)15(14)18(21)22/h4-7,12-15H,8H2,1-3H3,(H,19,20)(H,21,22)/t12-,13-,14+,15-/m0/s1
InChIKeyYZPOFGUAYMVABJ-XQLPTFJDSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4570967
(1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124794669
(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,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681328
(1R,2S,3R,4R)-3-[(2-ethyl-6-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298468
3-heptyl-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 19027903
(1S,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52945541
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1R,2S,3S,4R)-3-[(5-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390508
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98298179) is (1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1cc(C)c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C)c1.
What is the InChIKey of (1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is YZPOFGUAYMVABJ-XQLPTFJDSA-N. The full InChI is InChI=1S/C18H21NO3/c1-9-6-10(2)16(11(3)7-9)19-17(20)14-12-4-5-13(8-12)15(14)18(21)22/h4-7,12-15H,8H2,1-3H3,(H,19,20)(H,21,22)/t12-,13-,14+,15-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98298179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).