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

C16H27NO5 — CID 58500157

IUPACmethyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCCC[C@@H]1C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C(=O)OC)[C@]1(C)O
InChIInChI=1S/C16H27NO5/c1-7-8-10-11(18)17-12(14(2,3)4)22-9-16(17,13(19)21-6)15(10,5)20/h10,12,20H,7-9H2,1-6H3/t10-,12+,15-,16-/m1/s1
InChIKeySMZVKWBFYYXEAY-PDUOOLKUSA-N
MW313.39 g/mol
LogP1.31
Rot. Bonds3

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

methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 58500157) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID58500157
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Namemethyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCCC[C@@H]1C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C(=O)OC)[C@]1(C)O
InChIInChI=1S/C16H27NO5/c1-7-8-10-11(18)17-12(14(2,3)4)22-9-16(17,13(19)21-6)15(10,5)20/h10,12,20H,7-9H2,1-6H3/t10-,12+,15-,16-/m1/s1
InChIKeySMZVKWBFYYXEAY-PDUOOLKUSA-N
XLogP1.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-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 methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 58500157) is methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is CCC[C@@H]1C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C(=O)OC)[C@]1(C)O.
What is the InChIKey of methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is SMZVKWBFYYXEAY-PDUOOLKUSA-N. The full InChI is InChI=1S/C16H27NO5/c1-7-8-10-11(18)17-12(14(2,3)4)22-9-16(17,13(19)21-6)15(10,5)20/h10,12,20H,7-9H2,1-6H3/t10-,12+,15-,16-/m1/s1.
What are the key properties of methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 58500157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).