methyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate

C12H17NO4 — CID 101242071

IUPACmethyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate
SMILESC=C(C)[C@H]1CN2C(=O)OC[C@@H]2[C@@H]1CC(=O)OC
InChIInChI=1S/C12H17NO4/c1-7(2)9-5-13-10(6-17-12(13)15)8(9)4-11(14)16-3/h8-10H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1
InChIKeyHNVATOVJDINOMT-OPRDCNLKSA-N
MW239.27 g/mol
LogP1.19
Rot. Bonds3

About methyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate

methyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate (PubChem CID 101242071) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate
PubChem CID101242071
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate
SMILESC=C(C)[C@H]1CN2C(=O)OC[C@@H]2[C@@H]1CC(=O)OC
InChIInChI=1S/C12H17NO4/c1-7(2)9-5-13-10(6-17-12(13)15)8(9)4-11(14)16-3/h8-10H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1
InChIKeyHNVATOVJDINOMT-OPRDCNLKSA-N
XLogP1.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate with MolForge

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Related Compounds

methyl 2-[(6S,7S,7aS)-3-oxo-6-[(E)-4-trimethylstannylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate
CID 177407801
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate?
The IUPAC name of methyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate (CID 101242071) is methyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate.
What is the SMILES notation for methyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate?
The canonical SMILES for methyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate is C=C(C)[C@H]1CN2C(=O)OC[C@@H]2[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate?
The InChIKey is HNVATOVJDINOMT-OPRDCNLKSA-N. The full InChI is InChI=1S/C12H17NO4/c1-7(2)9-5-13-10(6-17-12(13)15)8(9)4-11(14)16-3/h8-10H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1.
What are the key properties of methyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate?
methyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate has a molecular weight of 239.27 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate is sourced from PubChem (CID 101242071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).