1-O-ethyl 3-O-[(2S)-pyrrolidine-2-carbonyl] 2-benzylpropanedioate

C17H21NO5 — CID 88797328

IUPAC1-O-ethyl 3-O-[(2S)-pyrrolidine-2-carbonyl] 2-benzylpropanedioate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C17H21NO5/c1-2-22-15(19)13(11-12-7-4-3-5-8-12)16(20)23-17(21)14-9-6-10-18-14/h3-5,7-8,13-14,18H,2,6,9-11H2,1H3/t13?,14-/m0/s1
InChIKeyJOBJPQWCBAUYIA-KZUDCZAMSA-N
MW319.36 g/mol
LogP1.23
Rot. Bonds6

About 1-O-ethyl 3-O-[(2S)-pyrrolidine-2-carbonyl] 2-benzylpropanedioate

1-O-ethyl 3-O-[(2S)-pyrrolidine-2-carbonyl] 2-benzylpropanedioate (PubChem CID 88797328) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[(2S)-pyrrolidine-2-carbonyl] 2-benzylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[(2S)-pyrrolidine-2-carbonyl] 2-benzylpropanedioate
PubChem CID88797328
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name1-O-ethyl 3-O-[(2S)-pyrrolidine-2-carbonyl] 2-benzylpropanedioate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C17H21NO5/c1-2-22-15(19)13(11-12-7-4-3-5-8-12)16(20)23-17(21)14-9-6-10-18-14/h3-5,7-8,13-14,18H,2,6,9-11H2,1H3/t13?,14-/m0/s1
InChIKeyJOBJPQWCBAUYIA-KZUDCZAMSA-N
XLogP1.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-O-ethyl 3-O-[(2S)-pyrrolidine-2-carbonyl] 2-benzylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-[(2S)-pyrrolidine-2-carbonyl] 2-benzylpropanedioate (CID 88797328) is 1-O-ethyl 3-O-[(2S)-pyrrolidine-2-carbonyl] 2-benzylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[(2S)-pyrrolidine-2-carbonyl] 2-benzylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[(2S)-pyrrolidine-2-carbonyl] 2-benzylpropanedioate is CCOC(=O)C(Cc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of 1-O-ethyl 3-O-[(2S)-pyrrolidine-2-carbonyl] 2-benzylpropanedioate?
The InChIKey is JOBJPQWCBAUYIA-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H21NO5/c1-2-22-15(19)13(11-12-7-4-3-5-8-12)16(20)23-17(21)14-9-6-10-18-14/h3-5,7-8,13-14,18H,2,6,9-11H2,1H3/t13?,14-/m0/s1.
What are the key properties of 1-O-ethyl 3-O-[(2S)-pyrrolidine-2-carbonyl] 2-benzylpropanedioate?
1-O-ethyl 3-O-[(2S)-pyrrolidine-2-carbonyl] 2-benzylpropanedioate has a molecular weight of 319.36 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[(2S)-pyrrolidine-2-carbonyl] 2-benzylpropanedioate is sourced from PubChem (CID 88797328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).