(1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

C22H25NO5 — CID 98280457

IUPAC(1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCC(C)COC(=O)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C22H25NO5/c1-11(2)10-28-22(27)12-3-5-13(6-4-12)23-20(24)18-14-7-8-15(17-9-16(14)17)19(18)21(25)26/h3-8,11,14-19H,9-10H2,1-2H3,(H,23,24)(H,25,26)/t14-,15+,16+,17+,18-,19-/m0/s1
InChIKeyDMYQIJOCUKVKOZ-IDOBQSHNSA-N
MW383.44 g/mol
LogP3.21
Rot. Bonds6

About (1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

(1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (PubChem CID 98280457) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
PubChem CID98280457
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCC(C)COC(=O)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C22H25NO5/c1-11(2)10-28-22(27)12-3-5-13(6-4-12)23-20(24)18-14-7-8-15(17-9-16(14)17)19(18)21(25)26/h3-8,11,14-19H,9-10H2,1-2H3,(H,23,24)(H,25,26)/t14-,15+,16+,17+,18-,19-/m0/s1
InChIKeyDMYQIJOCUKVKOZ-IDOBQSHNSA-N
XLogP3.21
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.21
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

(1S,2R,3S,4S)-3-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51009873
(1R,2S,4S,5R,6S,7R)-7-[(4-ethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98188845
(1S,2S,4R,5S,6R,7R)-7-[(4-methoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124775757
(1S,2R,4R,5S,6R,7R)-7-[(4-ethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124714933
2-methylpropyl 4-[[(1S,2R,3S,6S,7R,9R)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 41133003
2-methylpropyl 4-[[(1R,2R,3S,6S,7R,9R)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 98254679
(1S,2R,4R,5S,6R,7S)-7-[(4-chlorophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 100861387
(1S,2S,4S,5R,6S,7S)-7-[(4-bromophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98277702
(1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124822405
(1S,2R,4R,5S,6R,7R)-7-[[4-(4-methylphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124763086
2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate
CID 124776158
(1S,2S,4R,5S,6R,7R)-7-[(3,4-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124718232

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The IUPAC name of (1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (CID 98280457) is (1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is CC(C)COC(=O)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The InChIKey is DMYQIJOCUKVKOZ-IDOBQSHNSA-N. The full InChI is InChI=1S/C22H25NO5/c1-11(2)10-28-22(27)12-3-5-13(6-4-12)23-20(24)18-14-7-8-15(17-9-16(14)17)19(18)21(25)26/h3-8,11,14-19H,9-10H2,1-2H3,(H,23,24)(H,25,26)/t14-,15+,16+,17+,18-,19-/m0/s1.
What are the key properties of (1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
(1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid has a molecular weight of 383.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is sourced from PubChem (CID 98280457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).