methyl (7S,8S)-7-(4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate

C16H19NO4 — CID 134830990

IUPACmethyl (7S,8S)-7-(4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
SMILESCOC(=O)C1C[C@H]2[C@H](c3ccc(OC)cc3)CCN2C1=O
InChIInChI=1S/C16H19NO4/c1-20-11-5-3-10(4-6-11)12-7-8-17-14(12)9-13(15(17)18)16(19)21-2/h3-6,12-14H,7-9H2,1-2H3/t12-,13?,14-/m0/s1
InChIKeyGCGWDRMLQPKNJT-HPNRGHHYSA-N
MW289.33 g/mol
LogP1.57
Rot. Bonds3

About methyl (7S,8S)-7-(4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate

methyl (7S,8S)-7-(4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate (PubChem CID 134830990) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl (7S,8S)-7-(4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl (7S,8S)-7-(4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
PubChem CID134830990
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl (7S,8S)-7-(4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
SMILESCOC(=O)C1C[C@H]2[C@H](c3ccc(OC)cc3)CCN2C1=O
InChIInChI=1S/C16H19NO4/c1-20-11-5-3-10(4-6-11)12-7-8-17-14(12)9-13(15(17)18)16(19)21-2/h3-6,12-14H,7-9H2,1-2H3/t12-,13?,14-/m0/s1
InChIKeyGCGWDRMLQPKNJT-HPNRGHHYSA-N
XLogP1.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (7S,8S)-7-(4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate?
The IUPAC name of methyl (7S,8S)-7-(4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate (CID 134830990) is methyl (7S,8S)-7-(4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate.
What is the SMILES notation for methyl (7S,8S)-7-(4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate?
The canonical SMILES for methyl (7S,8S)-7-(4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate is COC(=O)C1C[C@H]2[C@H](c3ccc(OC)cc3)CCN2C1=O.
What is the InChIKey of methyl (7S,8S)-7-(4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate?
The InChIKey is GCGWDRMLQPKNJT-HPNRGHHYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-11-5-3-10(4-6-11)12-7-8-17-14(12)9-13(15(17)18)16(19)21-2/h3-6,12-14H,7-9H2,1-2H3/t12-,13?,14-/m0/s1.
What are the key properties of methyl (7S,8S)-7-(4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate?
methyl (7S,8S)-7-(4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S,8S)-7-(4-methoxyphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate is sourced from PubChem (CID 134830990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).