(3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C15H25NO3 — CID 90890877

IUPAC(3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=CC[C@H]1C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C)[C@@]1(C)O
InChIInChI=1S/C15H25NO3/c1-7-8-10-11(17)16-12(13(2,3)4)19-9-14(16,5)15(10,6)18/h7,10,12,18H,1,8-9H2,2-6H3/t10-,12-,14-,15-/m0/s1
InChIKeyGMNXFTQYBSNLJE-LVGORTOPSA-N
MW267.37 g/mol
LogP1.93
Rot. Bonds2

About (3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 90890877) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is (3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID90890877
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name(3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=CC[C@H]1C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C)[C@@]1(C)O
InChIInChI=1S/C15H25NO3/c1-7-8-10-11(17)16-12(13(2,3)4)19-9-14(16,5)15(10,6)18/h7,10,12,18H,1,8-9H2,2-6H3/t10-,12-,14-,15-/m0/s1
InChIKeyGMNXFTQYBSNLJE-LVGORTOPSA-N
XLogP1.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 90890877) is (3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is C=CC[C@H]1C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C)[C@@]1(C)O.
What is the InChIKey of (3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is GMNXFTQYBSNLJE-LVGORTOPSA-N. The full InChI is InChI=1S/C15H25NO3/c1-7-8-10-11(17)16-12(13(2,3)4)19-9-14(16,5)15(10,6)18/h7,10,12,18H,1,8-9H2,2-6H3/t10-,12-,14-,15-/m0/s1.
What are the key properties of (3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 267.37 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 90890877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).