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

C14H23NO4 — CID 11032890

IUPACmethyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)C(C)(C)C2
InChIInChI=1S/C14H23NO4/c1-12(2,3)10-15-9(16)13(4,5)7-14(15,8-19-10)11(17)18-6/h10H,7-8H2,1-6H3/t10-,14+/m0/s1
InChIKeySIXSRBQNCLEQMT-IINYFYTJSA-N
MW269.34 g/mol
LogP1.56
Rot. Bonds1

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

methyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 11032890) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID11032890
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)C(C)(C)C2
InChIInChI=1S/C14H23NO4/c1-12(2,3)10-15-9(16)13(4,5)7-14(15,8-19-10)11(17)18-6/h10H,7-8H2,1-6H3/t10-,14+/m0/s1
InChIKeySIXSRBQNCLEQMT-IINYFYTJSA-N
XLogP1.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-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,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 11032890) is methyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)C(C)(C)C2.
What is the InChIKey of methyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is SIXSRBQNCLEQMT-IINYFYTJSA-N. The full InChI is InChI=1S/C14H23NO4/c1-12(2,3)10-15-9(16)13(4,5)7-14(15,8-19-10)11(17)18-6/h10H,7-8H2,1-6H3/t10-,14+/m0/s1.
What are the key properties of methyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 11032890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).