6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid

C24H27ClN2O5 — CID 57209333

IUPAC6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
SMILESO=C(O)CCC=CC[C@@H]1[C@H](c2nc(C(=O)NCCc3ccc(Cl)cc3)co2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C24H27ClN2O5/c25-16-8-6-15(7-9-16)12-13-26-23(30)18-14-31-24(27-18)22-17(19-10-11-20(22)32-19)4-2-1-3-5-21(28)29/h1-2,6-9,14,17,19-20,22H,3-5,10-13H2,(H,26,30)(H,28,29)/t17-,19-,20+,22-/m0/s1
InChIKeyBOBHARQDVNEFRL-KMQSCTNJSA-N
MW458.94 g/mol
LogP4.37
Rot. Bonds10

About 6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid

6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid (PubChem CID 57209333) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is 6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid.

Molecular Properties

Compound Name6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
PubChem CID57209333
Molecular FormulaC24H27ClN2O5
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC Name6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
SMILESO=C(O)CCC=CC[C@@H]1[C@H](c2nc(C(=O)NCCc3ccc(Cl)cc3)co2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C24H27ClN2O5/c25-16-8-6-15(7-9-16)12-13-26-23(30)18-14-31-24(27-18)22-17(19-10-11-20(22)32-19)4-2-1-3-5-21(28)29/h1-2,6-9,14,17,19-20,22H,3-5,10-13H2,(H,26,30)(H,28,29)/t17-,19-,20+,22-/m0/s1
InChIKeyBOBHARQDVNEFRL-KMQSCTNJSA-N
XLogP4.37
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
CID 67820575
N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 57310195
3-[2-[[(2R,3S)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
CID 11973089
3-[2-[2-[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]propanoic acid
CID 10459406
3-[2-[[(1S,2S,3S,4R)-3-[4-(hept-6-ynylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
CID 100914382
3-[2-[2-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]phenyl]propanoic acid
CID 19104232
3-[2-[[(1S,2R,3S,4R)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate
CID 24847746
7-[(1R,2R,3R,4S)-3-(2-phenylethylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54268685
N-[2-(4-chlorophenyl)ethyl]-2-(furan-2-carbonylamino)-1,3-oxazole-4-carboxamide
CID 90515222
N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 18648588
N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 123536483
2-amino-N-(2-phenylethyl)-1,3-oxazole-4-carboxamide
CID 110852301

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid?
The IUPAC name of 6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid (CID 57209333) is 6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid.
What is the SMILES notation for 6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid?
The canonical SMILES for 6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid is O=C(O)CCC=CC[C@@H]1[C@H](c2nc(C(=O)NCCc3ccc(Cl)cc3)co2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid?
The InChIKey is BOBHARQDVNEFRL-KMQSCTNJSA-N. The full InChI is InChI=1S/C24H27ClN2O5/c25-16-8-6-15(7-9-16)12-13-26-23(30)18-14-31-24(27-18)22-17(19-10-11-20(22)32-19)4-2-1-3-5-21(28)29/h1-2,6-9,14,17,19-20,22H,3-5,10-13H2,(H,26,30)(H,28,29)/t17-,19-,20+,22-/m0/s1.
What are the key properties of 6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid?
6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid has a molecular weight of 458.94 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid is sourced from PubChem (CID 57209333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).