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

C15H25NO6 — CID 143887231

IUPACmethyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCCCCC1OC[C@@]2(C(=O)OC)N1C(=O)[C@H](CCO)[C@]2(C)O
InChIInChI=1S/C15H25NO6/c1-4-5-6-11-16-12(18)10(7-8-17)14(2,20)15(16,9-22-11)13(19)21-3/h10-11,17,20H,4-9H2,1-3H3/t10-,11?,14-,15-/m0/s1
InChIKeyFHKYPPRIWNRVAG-RWKVVRNCSA-N
MW315.37 g/mol
LogP0.04
Rot. Bonds6

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

methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 143887231) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID143887231
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Namemethyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCCCCC1OC[C@@]2(C(=O)OC)N1C(=O)[C@H](CCO)[C@]2(C)O
InChIInChI=1S/C15H25NO6/c1-4-5-6-11-16-12(18)10(7-8-17)14(2,20)15(16,9-22-11)13(19)21-3/h10-11,17,20H,4-9H2,1-3H3/t10-,11?,14-,15-/m0/s1
InChIKeyFHKYPPRIWNRVAG-RWKVVRNCSA-N
XLogP0.04
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(6-hydroxyhex-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884729
methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(6-hydroxyhexyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884774
methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 57872226
ethyl (2S,8S)-2-hydroxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 140761471
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-1,6,7-trimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 23651092
methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135029445
(1R,4R,7S,8R)-4-tert-butyl-8-hydroxy-7-methyl-3,10-dioxa-5-azatricyclo[6.3.0.01,5]undecane-6,11-dione
CID 139193002
methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-7-(methoxymethyl)-1-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168339364
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-7-(methoxymethyl)-1,6-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168339367
(3R,3aS,4R,6aS)-3a-hydroxy-6a-(hydroxymethyl)-1,3,4-trimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 90662143
(4R)-3a-hydroxy-6a-(hydroxymethyl)-1,3,4-trimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 362056
3a-Hydroxy-6a-(hydroxymethyl)-1,3,4-trimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 494504

Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 143887231) is methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is CCCCC1OC[C@@]2(C(=O)OC)N1C(=O)[C@H](CCO)[C@]2(C)O.
What is the InChIKey of methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is FHKYPPRIWNRVAG-RWKVVRNCSA-N. The full InChI is InChI=1S/C15H25NO6/c1-4-5-6-11-16-12(18)10(7-8-17)14(2,20)15(16,9-22-11)13(19)21-3/h10-11,17,20H,4-9H2,1-3H3/t10-,11?,14-,15-/m0/s1.
What are the key properties of methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S,7aR)-3-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 143887231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).