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

C15H20N2O5 — CID 124763908

IUPAC(1R,2S,3R,4R)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)no1
InChIInChI=1S/C15H20N2O5/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/h6-8,11-12H,4-5H2,1-3H3,(H,19,20)(H,16,17,18)/t7-,8-,11+,12-/m1/s1
InChIKeyDBAAUTFTBPGWEZ-VZJNWSLWSA-N
MW308.33 g/mol
LogP1.79
Rot. Bonds3

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

(1R,2S,3R,4R)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124763908) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124763908
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(1R,2S,3R,4R)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)no1
InChIInChI=1S/C15H20N2O5/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/h6-8,11-12H,4-5H2,1-3H3,(H,19,20)(H,16,17,18)/t7-,8-,11+,12-/m1/s1
InChIKeyDBAAUTFTBPGWEZ-VZJNWSLWSA-N
XLogP1.79
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
(5-tert-butyl-1,2-oxazol-3-yl)carbamic acid
CID 21098071
(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 6453261
(1S,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52945541
(4S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-hydroxypiperidine-2-carboxamide
CID 70865355
(1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724510
(1R,2S,3S,4R)-3-[(4-iodophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124577960
(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557980
(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-cyclopentylpiperidine-2-carboxamide
CID 46873516
(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 67953391
CID 58990227
CID 58990227
N-(5-tert-butyl-1,2-oxazol-3-yl)-1-(cyclohexanecarbonyl)piperidine-2-carboxamide
CID 70865040

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 124763908) is (1R,2S,3R,4R)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)c1cc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)no1.
What is the InChIKey of (1R,2S,3R,4R)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DBAAUTFTBPGWEZ-VZJNWSLWSA-N. The full InChI is InChI=1S/C15H20N2O5/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/h6-8,11-12H,4-5H2,1-3H3,(H,19,20)(H,16,17,18)/t7-,8-,11+,12-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3R,4R)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124763908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).