(1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

C19H19NO4 — CID 98236239

IUPAC(1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H19NO4/c1-9(21)10-3-2-4-11(7-10)20-18(22)16-12-5-6-13(15-8-14(12)15)17(16)19(23)24/h2-7,12-17H,8H2,1H3,(H,20,22)(H,23,24)/t12-,13+,14+,15+,16-,17-/m0/s1
InChIKeyBTEWSGMMIUOGIN-MDOLAMBHSA-N
MW325.36 g/mol
LogP2.60
Rot. Bonds4

About (1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

(1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (PubChem CID 98236239) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
PubChem CID98236239
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H19NO4/c1-9(21)10-3-2-4-11(7-10)20-18(22)16-12-5-6-13(15-8-14(12)15)17(16)19(23)24/h2-7,12-17H,8H2,1H3,(H,20,22)(H,23,24)/t12-,13+,14+,15+,16-,17-/m0/s1
InChIKeyBTEWSGMMIUOGIN-MDOLAMBHSA-N
XLogP2.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(3-bromophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 5337762
(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
(1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98135507
(1S,2S,4S,5R,6S,7S)-7-[(3,4-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98188255
(1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98269766
(1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98269795
(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,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,4R,5S,6R,7R)-7-[(4-methoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124775757
(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,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 848278
N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 5061534

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The IUPAC name of (1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (CID 98236239) is (1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)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-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is CC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)O)c1.
What is the InChIKey of (1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The InChIKey is BTEWSGMMIUOGIN-MDOLAMBHSA-N. The full InChI is InChI=1S/C19H19NO4/c1-9(21)10-3-2-4-11(7-10)20-18(22)16-12-5-6-13(15-8-14(12)15)17(16)19(23)24/h2-7,12-17H,8H2,1H3,(H,20,22)(H,23,24)/t12-,13+,14+,15+,16-,17-/m0/s1.
What are the key properties of (1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
(1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is sourced from PubChem (CID 98236239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).