butyl 6-hydroxy-4-oxo-5-phenyl-6,6a-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate

C16H18N2O5 — CID 162719815

IUPACbutyl 6-hydroxy-4-oxo-5-phenyl-6,6a-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate
SMILESCCCCOC(=O)C1=NOC2C1C(=O)N(c1ccccc1)C2O
InChIInChI=1S/C16H18N2O5/c1-2-3-9-22-16(21)12-11-13(23-17-12)15(20)18(14(11)19)10-7-5-4-6-8-10/h4-8,11,13,15,20H,2-3,9H2,1H3
InChIKeySJTZKOHRQGFDKQ-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.07
Rot. Bonds5

About butyl 6-hydroxy-4-oxo-5-phenyl-6,6a-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate

butyl 6-hydroxy-4-oxo-5-phenyl-6,6a-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate (PubChem CID 162719815) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is butyl 6-hydroxy-4-oxo-5-phenyl-6,6a-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 6-hydroxy-4-oxo-5-phenyl-6,6a-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate
PubChem CID162719815
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Namebutyl 6-hydroxy-4-oxo-5-phenyl-6,6a-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate
SMILESCCCCOC(=O)C1=NOC2C1C(=O)N(c1ccccc1)C2O
InChIInChI=1S/C16H18N2O5/c1-2-3-9-22-16(21)12-11-13(23-17-12)15(20)18(14(11)19)10-7-5-4-6-8-10/h4-8,11,13,15,20H,2-3,9H2,1H3
InChIKeySJTZKOHRQGFDKQ-UHFFFAOYSA-N
XLogP1.07
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 2831554
benzene;dibutyl benzene-1,2-dicarboxylate
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(111C)butyl benzoate
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butyl benzoate;dihydrochloride
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dibutyl benzene-1,2-dicarboxylate
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2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
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butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7040384
butyl benzoate;hexyl benzoate
CID 22163024
1,1'-biphenyl;butyl benzoate
CID 67401065
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
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CID 3099106

Frequently Asked Questions

What is the IUPAC name of butyl 6-hydroxy-4-oxo-5-phenyl-6,6a-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The IUPAC name of butyl 6-hydroxy-4-oxo-5-phenyl-6,6a-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate (CID 162719815) is butyl 6-hydroxy-4-oxo-5-phenyl-6,6a-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate.
What is the SMILES notation for butyl 6-hydroxy-4-oxo-5-phenyl-6,6a-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The canonical SMILES for butyl 6-hydroxy-4-oxo-5-phenyl-6,6a-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate is CCCCOC(=O)C1=NOC2C1C(=O)N(c1ccccc1)C2O.
What is the InChIKey of butyl 6-hydroxy-4-oxo-5-phenyl-6,6a-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The InChIKey is SJTZKOHRQGFDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-2-3-9-22-16(21)12-11-13(23-17-12)15(20)18(14(11)19)10-7-5-4-6-8-10/h4-8,11,13,15,20H,2-3,9H2,1H3.
What are the key properties of butyl 6-hydroxy-4-oxo-5-phenyl-6,6a-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
butyl 6-hydroxy-4-oxo-5-phenyl-6,6a-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-hydroxy-4-oxo-5-phenyl-6,6a-dihydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 162719815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).