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

C15H18N2O5 — CID 100741524

IUPAC(1R,2R,3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2O3)no1
InChIInChI=1S/C15H18N2O5/c1-15(2,3)9-6-10(17-22-9)16-13(18)11-7-4-5-8(21-7)12(11)14(19)20/h4-8,11-12H,1-3H3,(H,19,20)(H,16,17,18)/t7-,8+,11-,12-/m0/s1
InChIKeyRCFXHBNMRGDHCO-VVJJBPBLSA-N
MW306.32 g/mol
LogP1.56
Rot. Bonds3

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

(1R,2R,3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 100741524) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID100741524
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(1R,2R,3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2O3)no1
InChIInChI=1S/C15H18N2O5/c1-15(2,3)9-6-10(17-22-9)16-13(18)11-7-4-5-8(21-7)12(11)14(19)20/h4-8,11-12H,1-3H3,(H,19,20)(H,16,17,18)/t7-,8+,11-,12-/m0/s1
InChIKeyRCFXHBNMRGDHCO-VVJJBPBLSA-N
XLogP1.56
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 100741524) is (1R,2R,3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(C)c1cc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2O3)no1.
What is the InChIKey of (1R,2R,3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RCFXHBNMRGDHCO-VVJJBPBLSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-15(2,3)9-6-10(17-22-9)16-13(18)11-7-4-5-8(21-7)12(11)14(19)20/h4-8,11-12H,1-3H3,(H,19,20)(H,16,17,18)/t7-,8+,11-,12-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 100741524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).