1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate

C15H23NO7 — CID 171733199

IUPAC1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
SMILESCCOC(=O)C1C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H23NO7/c1-6-21-12(18)9-8-10(13(19)22-7-2)16(11(9)17)14(20)23-15(3,4)5/h9-10H,6-8H2,1-5H3/t9?,10-/m0/s1
InChIKeySQQYCENIWZRDCN-AXDSSHIGSA-N
MW329.35 g/mol
LogP1.26
Rot. Bonds4

About 1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate

1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate (PubChem CID 171733199) has the molecular formula C15H23NO7 and a molecular weight of 329.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
PubChem CID171733199
Molecular FormulaC15H23NO7
Molecular Weight329.35 g/mol
Exact Mass329.15
IUPAC Name1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
SMILESCCOC(=O)C1C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H23NO7/c1-6-21-12(18)9-8-10(13(19)22-7-2)16(11(9)17)14(20)23-15(3,4)5/h9-10H,6-8H2,1-5H3/t9?,10-/m0/s1
InChIKeySQQYCENIWZRDCN-AXDSSHIGSA-N
XLogP1.26
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 5287387
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10948010
1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 10959394
1-O,2-O-ditert-butyl 3-O-ethyl 5-oxodiazinane-1,2,3-tricarboxylate
CID 176804428
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
1-O-tert-butyl 2-O-ethyl 4-oxopiperidine-1,2-dicarboxylate
CID 15928262
1-O-tert-butyl 3-O-methyl (5R)-5-ethyl-2-oxopyrrolidine-1,3-dicarboxylate
CID 170406657
1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 11133646
1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate
CID 121442861
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate (CID 171733199) is 1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate is CCOC(=O)C1C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate?
The InChIKey is SQQYCENIWZRDCN-AXDSSHIGSA-N. The full InChI is InChI=1S/C15H23NO7/c1-6-21-12(18)9-8-10(13(19)22-7-2)16(11(9)17)14(20)23-15(3,4)5/h9-10H,6-8H2,1-5H3/t9?,10-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate?
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate has a molecular weight of 329.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate is sourced from PubChem (CID 171733199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).