(1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H15NO5 — CID 98135507

IUPAC(1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)c1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@H]2O3)c1
InChIInChI=1S/C16H15NO5/c1-8(18)9-3-2-4-10(7-9)17-15(19)13-11-5-6-12(22-11)14(13)16(20)21/h2-7,11-14H,1H3,(H,17,19)(H,20,21)/t11-,12-,13-,14-/m0/s1
InChIKeyAZERMEIHQZCSDJ-XUXIUFHCSA-N
MW301.30 g/mol
LogP1.48
Rot. Bonds4

About (1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98135507) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98135507
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name(1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)c1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@H]2O3)c1
InChIInChI=1S/C16H15NO5/c1-8(18)9-3-2-4-10(7-9)17-15(19)13-11-5-6-12(22-11)14(13)16(20)21/h2-7,11-14H,1H3,(H,17,19)(H,20,21)/t11-,12-,13-,14-/m0/s1
InChIKeyAZERMEIHQZCSDJ-XUXIUFHCSA-N
XLogP1.48
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.48
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

(1R,2R,3R,4R)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100724821
(1S,2R,3R,4R)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40513258
(1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100724804
(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583
(1R,2R,3S,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6713618
(1R,2R,3S,4R)-3-[(3-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124721168
3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4047068
(1S,2R,3S,4R)-3-[(3-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51412176
(1R,2S,3R,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719670
(1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98236239
(1R,2S,3S,4R)-3-[(4-anilinophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124722388
(1S,2R,3S,4R)-3-(naphthalen-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11917431

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98135507) is (1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(=O)c1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@H]2O3)c1.
What is the InChIKey of (1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is AZERMEIHQZCSDJ-XUXIUFHCSA-N. The full InChI is InChI=1S/C16H15NO5/c1-8(18)9-3-2-4-10(7-9)17-15(19)13-11-5-6-12(22-11)14(13)16(20)21/h2-7,11-14H,1H3,(H,17,19)(H,20,21)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[(3-acetylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98135507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).