methyl (3S,7S,7aS)-3-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C16H25NO5 — CID 143558520

IUPACmethyl (3S,7S,7aS)-3-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESC=CCC1C(=O)N2[C@H](CCCC)OC[C@@]2(C(=O)OC)[C@@]1(C)O
InChIInChI=1S/C16H25NO5/c1-5-7-9-12-17-13(18)11(8-6-2)15(3,20)16(17,10-22-12)14(19)21-4/h6,11-12,20H,2,5,7-10H2,1,3-4H3/t11?,12-,15-,16+/m0/s1
InChIKeyFDYGGAHVPSAOBQ-AHBJDQSVSA-N
MW311.38 g/mol
LogP1.23
Rot. Bonds6

About methyl (3S,7S,7aS)-3-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (3S,7S,7aS)-3-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 143558520) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl (3S,7S,7aS)-3-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,7S,7aS)-3-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID143558520
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Namemethyl (3S,7S,7aS)-3-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESC=CCC1C(=O)N2[C@H](CCCC)OC[C@@]2(C(=O)OC)[C@@]1(C)O
InChIInChI=1S/C16H25NO5/c1-5-7-9-12-17-13(18)11(8-6-2)15(3,20)16(17,10-22-12)14(19)21-4/h6,11-12,20H,2,5,7-10H2,1,3-4H3/t11?,12-,15-,16+/m0/s1
InChIKeyFDYGGAHVPSAOBQ-AHBJDQSVSA-N
XLogP1.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3S,7S,7aS)-3-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

but-1-ene;methyl (3S,6S,7S,7aS)-3-butyl-7-hydroxy-6,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 145482364
methyl (3S,6S,7S,7aS)-3-butyl-7-hydroxy-6,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 145482365
methyl (3R,6S,7S,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58995134
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46704327
dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate
CID 135040675
dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate
CID 53362337
dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 24973751
methyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate
CID 162967585
methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate
CID 10990735
methyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 25105083
methyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 23636284
methyl 2-ethyl-1-methyl-6-prop-2-enylcyclohexane-1-carboxylate
CID 139497861

Frequently Asked Questions

What is the IUPAC name of methyl (3S,7S,7aS)-3-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3S,7S,7aS)-3-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 143558520) is methyl (3S,7S,7aS)-3-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3S,7S,7aS)-3-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3S,7S,7aS)-3-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is C=CCC1C(=O)N2[C@H](CCCC)OC[C@@]2(C(=O)OC)[C@@]1(C)O.
What is the InChIKey of methyl (3S,7S,7aS)-3-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is FDYGGAHVPSAOBQ-AHBJDQSVSA-N. The full InChI is InChI=1S/C16H25NO5/c1-5-7-9-12-17-13(18)11(8-6-2)15(3,20)16(17,10-22-12)14(19)21-4/h6,11-12,20H,2,5,7-10H2,1,3-4H3/t11?,12-,15-,16+/m0/s1.
What are the key properties of methyl (3S,7S,7aS)-3-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3S,7S,7aS)-3-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,7S,7aS)-3-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 143558520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).