ethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

C17H21NO4 — CID 140761476

IUPACethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCCOC(=O)[C@]12CCC(=O)N1C[C@H](c1ccc(OC)cc1)C2
InChIInChI=1S/C17H21NO4/c1-3-22-16(20)17-9-8-15(19)18(17)11-13(10-17)12-4-6-14(21-2)7-5-12/h4-7,13H,3,8-11H2,1-2H3/t13-,17-/m1/s1
InChIKeyKTFUDEHDJIUSGL-CXAGYDPISA-N
MW303.36 g/mol
LogP2.11
Rot. Bonds4

About ethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

ethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (PubChem CID 140761476) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Nameethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
PubChem CID140761476
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCCOC(=O)[C@]12CCC(=O)N1C[C@H](c1ccc(OC)cc1)C2
InChIInChI=1S/C17H21NO4/c1-3-22-16(20)17-9-8-15(19)18(17)11-13(10-17)12-4-6-14(21-2)7-5-12/h4-7,13H,3,8-11H2,1-2H3/t13-,17-/m1/s1
InChIKeyKTFUDEHDJIUSGL-CXAGYDPISA-N
XLogP2.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of ethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (CID 140761476) is ethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for ethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for ethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is CCOC(=O)[C@]12CCC(=O)N1C[C@H](c1ccc(OC)cc1)C2.
What is the InChIKey of ethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is KTFUDEHDJIUSGL-CXAGYDPISA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-22-16(20)17-9-8-15(19)18(17)11-13(10-17)12-4-6-14(21-2)7-5-12/h4-7,13H,3,8-11H2,1-2H3/t13-,17-/m1/s1.
What are the key properties of ethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
ethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,8R)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 140761476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).