1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate

C21H26N2O6 — CID 178202377

IUPAC1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate
SMILESCC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)ON2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C21H26N2O6/c1-5-13-10-11-22(20(27)28-21(2,3)4)16(12-13)19(26)29-23-17(24)14-8-6-7-9-15(14)18(23)25/h6-9,13,16H,5,10-12H2,1-4H3/t13-,16+/m0/s1
InChIKeyAAQNMJOTULANDS-XJKSGUPXSA-N
MW402.45 g/mol
LogP3.17
Rot. Bonds3

About 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate (PubChem CID 178202377) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate
PubChem CID178202377
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate
SMILESCC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)ON2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C21H26N2O6/c1-5-13-10-11-22(20(27)28-21(2,3)4)16(12-13)19(26)29-23-17(24)14-8-6-7-9-15(14)18(23)25/h6-9,13,16H,5,10-12H2,1-4H3/t13-,16+/m0/s1
InChIKeyAAQNMJOTULANDS-XJKSGUPXSA-N
XLogP3.17
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) pyrrolidine-1,2-dicarboxylate
CID 132533225
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
CID 118473892
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 153383657
1-O-tert-butyl 2-O-methyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 123876021
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67085688
(2S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86723602
tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate
CID 90244791
ditert-butyl (2S)-4-aminopiperidine-1,2-dicarboxylate
CID 90070662

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate (CID 178202377) is 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate is CC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)ON2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate?
The InChIKey is AAQNMJOTULANDS-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-5-13-10-11-22(20(27)28-21(2,3)4)16(12-13)19(26)29-23-17(24)14-8-6-7-9-15(14)18(23)25/h6-9,13,16H,5,10-12H2,1-4H3/t13-,16+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate is sourced from PubChem (CID 178202377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).