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

C16H27NO4Sn — CID 177407801

IUPACmethyl 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
SMILESCOC(=O)C[C@H]1[C@@H](/C(C)=C/C[Sn](C)(C)C)CN2C(=O)OC[C@H]12
InChIInChI=1S/C13H18NO4.3CH3.Sn/c1-4-8(2)10-6-14-11(7-18-13(14)16)9(10)5-12(15)17-3;;;;/h4,9-11H,1,5-7H2,2-3H3;3*1H3;/b8-4+;;;;/t9-,10+,11+;;;;/m0..../s1
InChIKeyPZKFMRMBEDUGNP-MGSFCKGNSA-N
MW416.11 g/mol
LogP2.90
Rot. Bonds5

About 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

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 (PubChem CID 177407801) has the molecular formula C16H27NO4Sn and a molecular weight of 416.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID177407801
Molecular FormulaC16H27NO4Sn
Molecular Weight416.11 g/mol
Exact Mass417.10
IUPAC Namemethyl 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
SMILESCOC(=O)C[C@H]1[C@@H](/C(C)=C/C[Sn](C)(C)C)CN2C(=O)OC[C@H]12
InChIInChI=1S/C13H18NO4.3CH3.Sn/c1-4-8(2)10-6-14-11(7-18-13(14)16)9(10)5-12(15)17-3;;;;/h4,9-11H,1,5-7H2,2-3H3;3*1H3;/b8-4+;;;;/t9-,10+,11+;;;;/m0..../s1
InChIKeyPZKFMRMBEDUGNP-MGSFCKGNSA-N
XLogP2.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.11
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]pyrrolidine-1,2-dicarboxylate
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prop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate
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tert-butyl (2S,3S,4R)-4-acetyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@H]1[C@@H](/C(C)=C/C[Sn](C)(C)C)CN2C(=O)OC[C@H]12.
What is the InChIKey of 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?
The InChIKey is PZKFMRMBEDUGNP-MGSFCKGNSA-N. The full InChI is InChI=1S/C13H18NO4.3CH3.Sn/c1-4-8(2)10-6-14-11(7-18-13(14)16)9(10)5-12(15)17-3;;;;/h4,9-11H,1,5-7H2,2-3H3;3*1H3;/b8-4+;;;;/t9-,10+,11+;;;;/m0..../s1.
What are the key properties of 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?
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 has a molecular weight of 416.11 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177407801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).