methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

C17H20ClNO4 — CID 97054134

IUPACmethyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@]1(CCCCl)C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C17H20ClNO4/c1-22-16(21)17(8-5-9-18)10-13-11-23-14(19(13)15(17)20)12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3/t13-,14+,17+/m0/s1
InChIKeyVMKIJKRNSKYVFQ-JJRVBVJISA-N
MW337.80 g/mol
LogP2.49
Rot. Bonds5

About methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 97054134) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID97054134
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Namemethyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@]1(CCCCl)C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C17H20ClNO4/c1-22-16(21)17(8-5-9-18)10-13-11-23-14(19(13)15(17)20)12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3/t13-,14+,17+/m0/s1
InChIKeyVMKIJKRNSKYVFQ-JJRVBVJISA-N
XLogP2.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 97054134) is methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is COC(=O)[C@]1(CCCCl)C[C@H]2CO[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is VMKIJKRNSKYVFQ-JJRVBVJISA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-22-16(21)17(8-5-9-18)10-13-11-23-14(19(13)15(17)20)12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3/t13-,14+,17+/m0/s1.
What are the key properties of methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 337.80 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 97054134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).