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

C14H23NO5 — CID 145482365

IUPACmethyl (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
SMILESCCCC[C@@H]1OC[C@]2(C(=O)OC)N1C(=O)[C@@H](C)[C@]2(C)O
InChIInChI=1S/C14H23NO5/c1-5-6-7-10-15-11(16)9(2)13(3,18)14(15,8-20-10)12(17)19-4/h9-10,18H,5-8H2,1-4H3/t9-,10+,13+,14-/m1/s1
InChIKeyAGGSZKVAEXTRCM-XXSPCDMZSA-N
MW285.34 g/mol
LogP0.67
Rot. Bonds4

About 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

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 (PubChem CID 145482365) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID145482365
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namemethyl (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
SMILESCCCC[C@@H]1OC[C@]2(C(=O)OC)N1C(=O)[C@@H](C)[C@]2(C)O
InChIInChI=1S/C14H23NO5/c1-5-6-7-10-15-11(16)9(2)13(3,18)14(15,8-20-10)12(17)19-4/h9-10,18H,5-8H2,1-4H3/t9-,10+,13+,14-/m1/s1
InChIKeyAGGSZKVAEXTRCM-XXSPCDMZSA-N
XLogP0.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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,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
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
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
(3S,6R,7S,7aR)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 70658476
methyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate
CID 162967585
methyl 2-butyloxirane-2-carboxylate
CID 18471262
methyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate
CID 70621568
methyl (1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 59560685
2-butyl-3-(methylcarbamoyl)-4-phenyl-1,3-oxazolidine-4-carboxylic acid
CID 135143683
methyl (3S,6S,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10967072
methyl 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate
CID 67272214

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@@H]1OC[C@]2(C(=O)OC)N1C(=O)[C@@H](C)[C@]2(C)O.
What is the InChIKey of 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?
The InChIKey is AGGSZKVAEXTRCM-XXSPCDMZSA-N. The full InChI is InChI=1S/C14H23NO5/c1-5-6-7-10-15-11(16)9(2)13(3,18)14(15,8-20-10)12(17)19-4/h9-10,18H,5-8H2,1-4H3/t9-,10+,13+,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 285.34 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145482365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).