(1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C19H22N2O5 — CID 23350788

IUPAC(1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(OCC(=O)NNC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@]2(C)C(=O)O)cc1
InChIInChI=1S/C19H22N2O5/c1-11-3-7-14(8-4-11)26-10-15(22)20-21-17(23)16-12-5-6-13(9-12)19(16,2)18(24)25/h3-8,12-13,16H,9-10H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t12-,13-,16-,19+/m0/s1
InChIKeyFNGLBYOWFVCABK-LKTHJCGVSA-N
MW358.39 g/mol
LogP1.43
Rot. Bonds5

About (1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 23350788) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is (1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID23350788
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(OCC(=O)NNC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@]2(C)C(=O)O)cc1
InChIInChI=1S/C19H22N2O5/c1-11-3-7-14(8-4-11)26-10-15(22)20-21-17(23)16-12-5-6-13(9-12)19(16,2)18(24)25/h3-8,12-13,16H,9-10H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t12-,13-,16-,19+/m0/s1
InChIKeyFNGLBYOWFVCABK-LKTHJCGVSA-N
XLogP1.43
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124754837
N'-[2-(4-methylphenoxy)acetyl]propanehydrazide
CID 4635692
N'-[2-(4-methylphenoxy)acetyl]-2-phenylacetohydrazide
CID 968398
2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 11020991
1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(4-methylphenyl)urea
CID 841025
2-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]phenoxy]-N-(4-methylphenyl)acetamide
CID 71095079
(1R,2S,3S,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51390926
N'-[2-(4-methylphenoxy)acetyl]-1-pyrimidin-2-ylpiperidine-4-carbohydrazide
CID 3223132
N'-[2-(4-methylphenoxy)acetyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carbohydrazide
CID 78832706
N'-[2-(4-chlorophenoxy)acetyl]cyclopropanecarbohydrazide
CID 923350
2-(4-methylphenoxy)-N-[(1S,2S)-2-[[2-(4-methylphenoxy)acetyl]amino]cyclohexyl]acetamide
CID 1012632

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 23350788) is (1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccc(OCC(=O)NNC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@]2(C)C(=O)O)cc1.
What is the InChIKey of (1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FNGLBYOWFVCABK-LKTHJCGVSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-11-3-7-14(8-4-11)26-10-15(22)20-21-17(23)16-12-5-6-13(9-12)19(16,2)18(24)25/h3-8,12-13,16H,9-10H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t12-,13-,16-,19+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 358.39 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 23350788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).