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

C18H31NO5 — CID 145482364

IUPACbut-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
SMILESC=CCC.CCCC[C@@H]1OC[C@]2(C(=O)OC)N1C(=O)[C@@H](C)[C@]2(C)O
InChIInChI=1S/C14H23NO5.C4H8/c1-5-6-7-10-15-11(16)9(2)13(3,18)14(15,8-20-10)12(17)19-4;1-3-4-2/h9-10,18H,5-8H2,1-4H3;3H,1,4H2,2H3/t9-,10+,13+,14-;/m1./s1
InChIKeyLSSQUQBEEGWTII-PHTNOOMGSA-N
MW341.45 g/mol
LogP2.26
Rot. Bonds5

About 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

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 (PubChem CID 145482364) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebut-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
PubChem CID145482364
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Namebut-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
SMILESC=CCC.CCCC[C@@H]1OC[C@]2(C(=O)OC)N1C(=O)[C@@H](C)[C@]2(C)O
InChIInChI=1S/C14H23NO5.C4H8/c1-5-6-7-10-15-11(16)9(2)13(3,18)14(15,8-20-10)12(17)19-4;1-3-4-2/h9-10,18H,5-8H2,1-4H3;3H,1,4H2,2H3/t9-,10+,13+,14-;/m1./s1
InChIKeyLSSQUQBEEGWTII-PHTNOOMGSA-N
XLogP2.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC.CCCC[C@@H]1OC[C@]2(C(=O)OC)N1C(=O)[C@@H](C)[C@]2(C)O.
What is the InChIKey of 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?
The InChIKey is LSSQUQBEEGWTII-PHTNOOMGSA-N. The full InChI is InChI=1S/C14H23NO5.C4H8/c1-5-6-7-10-15-11(16)9(2)13(3,18)14(15,8-20-10)12(17)19-4;1-3-4-2/h9-10,18H,5-8H2,1-4H3;3H,1,4H2,2H3/t9-,10+,13+,14-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 341.45 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145482364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).