(5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C15H13Cl2NO3 — CID 9454592

IUPAC(5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCc2ncc(-c3ccccc3)o2)CC1(Cl)Cl
InChIInChI=1S/C15H13Cl2NO3/c1-14(9-15(14,16)17)13(19)20-8-12-18-7-11(21-12)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3/t14-/m0/s1
InChIKeyOXELPGISHNPHRN-AWEZNQCLSA-N
MW326.18 g/mol
LogP3.97
Rot. Bonds4

About (5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

(5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 9454592) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is (5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID9454592
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Name(5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCc2ncc(-c3ccccc3)o2)CC1(Cl)Cl
InChIInChI=1S/C15H13Cl2NO3/c1-14(9-15(14,16)17)13(19)20-8-12-18-7-11(21-12)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3/t14-/m0/s1
InChIKeyOXELPGISHNPHRN-AWEZNQCLSA-N
XLogP3.97
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-phenyl-1,3-oxazol-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 8861226
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CID 9467187
(5-phenyl-1,3-oxazol-2-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 47028405
(5-phenyl-1,3-oxazol-2-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16500406
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454493
(5-phenyl-1,3-oxazol-2-yl)methyl adamantane-2-carboxylate
CID 8519620
(5-phenyl-1,3-oxazol-2-yl)methyl 2-methylfuran-3-carboxylate
CID 8968981
(5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate
CID 9125999
(5-phenyl-1,3-oxazol-2-yl)methyl 3-hydroxybenzoate
CID 7790163
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793627
benzyl 2-amino-3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 72648141
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(2R)-oxolan-2-yl]acetate
CID 95141072

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 9454592) is (5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for (5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for (5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@@]1(C(=O)OCc2ncc(-c3ccccc3)o2)CC1(Cl)Cl.
What is the InChIKey of (5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is OXELPGISHNPHRN-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c1-14(9-15(14,16)17)13(19)20-8-12-18-7-11(21-12)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3/t14-/m0/s1.
What are the key properties of (5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
(5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 326.18 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9454592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).