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

C17H27NO4 — CID 58249760

IUPACmethyl (3S,6S,7aR)-3-tert-butyl-7,7-dimethyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESC=CC[C@@H]1C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C(=O)OC)C1(C)C
InChIInChI=1S/C17H27NO4/c1-8-9-11-12(19)18-13(15(2,3)4)22-10-17(18,14(20)21-7)16(11,5)6/h8,11,13H,1,9-10H2,2-7H3/t11-,13+,17-/m1/s1
InChIKeyQAPKWXCCDOADFQ-BTJLNZGRSA-N
MW309.41 g/mol
LogP2.36
Rot. Bonds3

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

methyl (3S,6S,7aR)-3-tert-butyl-7,7-dimethyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 58249760) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl (3S,6S,7aR)-3-tert-butyl-7,7-dimethyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S,7aR)-3-tert-butyl-7,7-dimethyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID58249760
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Namemethyl (3S,6S,7aR)-3-tert-butyl-7,7-dimethyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESC=CC[C@@H]1C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C(=O)OC)C1(C)C
InChIInChI=1S/C17H27NO4/c1-8-9-11-12(19)18-13(15(2,3)4)22-10-17(18,14(20)21-7)16(11,5)6/h8,11,13H,1,9-10H2,2-7H3/t11-,13+,17-/m1/s1
InChIKeyQAPKWXCCDOADFQ-BTJLNZGRSA-N
XLogP2.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3S,6S,7aR)-3-tert-butyl-7,7-dimethyl-5-oxo-6-prop-2-enyl-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,7aR)-3-tert-butyl-7,7-dimethyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3S,6S,7aR)-3-tert-butyl-7,7-dimethyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 58249760) is methyl (3S,6S,7aR)-3-tert-butyl-7,7-dimethyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3S,6S,7aR)-3-tert-butyl-7,7-dimethyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3S,6S,7aR)-3-tert-butyl-7,7-dimethyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is C=CC[C@@H]1C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C(=O)OC)C1(C)C.
What is the InChIKey of methyl (3S,6S,7aR)-3-tert-butyl-7,7-dimethyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is QAPKWXCCDOADFQ-BTJLNZGRSA-N. The full InChI is InChI=1S/C17H27NO4/c1-8-9-11-12(19)18-13(15(2,3)4)22-10-17(18,14(20)21-7)16(11,5)6/h8,11,13H,1,9-10H2,2-7H3/t11-,13+,17-/m1/s1.
What are the key properties of methyl (3S,6S,7aR)-3-tert-butyl-7,7-dimethyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3S,6S,7aR)-3-tert-butyl-7,7-dimethyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S,7aR)-3-tert-butyl-7,7-dimethyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 58249760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).