(1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H17NO4 — CID 98140554

IUPAC(1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc3c(c2)CCC3)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C17H17NO4/c19-16(14-12-6-7-13(22-12)15(14)17(20)21)18-11-5-4-9-2-1-3-10(9)8-11/h4-8,12-15H,1-3H2,(H,18,19)(H,20,21)/t12-,13-,14-,15-/m0/s1
InChIKeyMDZGXPLSYJJQDG-AJNGGQMLSA-N
MW299.33 g/mol
LogP1.77
Rot. Bonds3

About (1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98140554) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98140554
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc3c(c2)CCC3)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C17H17NO4/c19-16(14-12-6-7-13(22-12)15(14)17(20)21)18-11-5-4-9-2-1-3-10(9)8-11/h4-8,12-15H,1-3H2,(H,18,19)(H,20,21)/t12-,13-,14-,15-/m0/s1
InChIKeyMDZGXPLSYJJQDG-AJNGGQMLSA-N
XLogP1.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.77
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

(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,3S,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124553066
(1R,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100806182
(1R,2R,3S,4S)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389984
(1S,2R,3R,4S)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98299770
(1S,2R,3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98118784
(1S,2R,3S,4R)-3-(naphthalen-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11917431
(1R,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18556832
(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
(1S,2S,3R,4R)-3-[(4-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7405574
(1S,2R,3R,4R)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40513258

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98140554) is (1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc3c(c2)CCC3)[C@@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is MDZGXPLSYJJQDG-AJNGGQMLSA-N. The full InChI is InChI=1S/C17H17NO4/c19-16(14-12-6-7-13(22-12)15(14)17(20)21)18-11-5-4-9-2-1-3-10(9)8-11/h4-8,12-15H,1-3H2,(H,18,19)(H,20,21)/t12-,13-,14-,15-/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98140554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).