dimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate

C20H25NO4 — CID 132539310

IUPACdimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(C(=O)OC)CCCCN2[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C20H25NO4/c1-24-18(22)16-14-20(19(23)25-2)12-6-7-13-21(20)17(16)11-10-15-8-4-3-5-9-15/h3-5,8-11,16-17H,6-7,12-14H2,1-2H3/b11-10+/t16-,17-,20+/m0/s1
InChIKeyMVIPFWGYHJVGFS-BHUFXXOFSA-N
MW343.42 g/mol
LogP2.66
Rot. Bonds4

About dimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate

dimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate (PubChem CID 132539310) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is dimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate
PubChem CID132539310
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namedimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(C(=O)OC)CCCCN2[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C20H25NO4/c1-24-18(22)16-14-20(19(23)25-2)12-6-7-13-21(20)17(16)11-10-15-8-4-3-5-9-15/h3-5,8-11,16-17H,6-7,12-14H2,1-2H3/b11-10+/t16-,17-,20+/m0/s1
InChIKeyMVIPFWGYHJVGFS-BHUFXXOFSA-N
XLogP2.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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dimethyl (2S,4S,5R)-5-phenylpyrrolidine-2,4-dicarboxylate
CID 11369065
methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 90109017
methyl (3R)-3-(4-fluorophenyl)-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 173742540
Dimethyl 2-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 14040009
Dimethyl 2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate
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(1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione
CID 10957127
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CID 11163387
dimethyl (2R,4R,5S)-5-phenylpyrrolidine-2,4-dicarboxylate
CID 14062316
dimethyl (2R,3R,4R,5S)-2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate?
The IUPAC name of dimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate (CID 132539310) is dimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate is COC(=O)[C@H]1C[C@@]2(C(=O)OC)CCCCN2[C@H]1/C=C/c1ccccc1.
What is the InChIKey of dimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate?
The InChIKey is MVIPFWGYHJVGFS-BHUFXXOFSA-N. The full InChI is InChI=1S/C20H25NO4/c1-24-18(22)16-14-20(19(23)25-2)12-6-7-13-21(20)17(16)11-10-15-8-4-3-5-9-15/h3-5,8-11,16-17H,6-7,12-14H2,1-2H3/b11-10+/t16-,17-,20+/m0/s1.
What are the key properties of dimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate?
dimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate has a molecular weight of 343.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-2,8a-dicarboxylate is sourced from PubChem (CID 132539310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).