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

C16H18N2O3 — CID 129437570

IUPAC(1R,2R,3S,4R)-3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccccc1NNC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H18N2O3/c1-9-4-2-3-5-12(9)17-18-15(19)13-10-6-7-11(8-10)14(13)16(20)21/h2-7,10-11,13-14,17H,8H2,1H3,(H,18,19)(H,20,21)/t10-,11-,13-,14+/m0/s1
InChIKeyAKXKJAJBCZNOMW-AUZPSNTRSA-N
MW286.33 g/mol
LogP1.96
Rot. Bonds4

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

(1R,2R,3S,4R)-3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 129437570) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID129437570
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(1R,2R,3S,4R)-3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccccc1NNC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H18N2O3/c1-9-4-2-3-5-12(9)17-18-15(19)13-10-6-7-11(8-10)14(13)16(20)21/h2-7,10-11,13-14,17H,8H2,1H3,(H,18,19)(H,20,21)/t10-,11-,13-,14+/m0/s1
InChIKeyAKXKJAJBCZNOMW-AUZPSNTRSA-N
XLogP1.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R)-3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56694374
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6542598
(1R,2S,3R,4S)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863612
3-[2-(2-methylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119163839
(1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99782799
(1R,2S,3S,4R)-3-[(2-benzoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98276172
(1R,2S,3S,4S)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 727817
(1R,2S,3S,4R)-3-[(5-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390508
(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,4R)-3-[(2-ethyl-6-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298468

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 129437570) is (1R,2R,3S,4R)-3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccccc1NNC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3S,4R)-3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is AKXKJAJBCZNOMW-AUZPSNTRSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-9-4-2-3-5-12(9)17-18-15(19)13-10-6-7-11(8-10)14(13)16(20)21/h2-7,10-11,13-14,17H,8H2,1H3,(H,18,19)(H,20,21)/t10-,11-,13-,14+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[(2-methylanilino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 129437570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).