1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate

C21H26N2O7 — CID 68805312

IUPAC1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C[C@@H]1[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C[C@H]1Oc1ccc(C#N)cc1
InChIInChI=1S/C21H26N2O7/c1-21(2,3)30-20(26)23-12-16(29-14-8-6-13(11-22)7-9-14)15(10-17(24)27-4)18(23)19(25)28-5/h6-9,15-16,18H,10,12H2,1-5H3/t15-,16+,18-/m0/s1
InChIKeySZGLVBZPNCXLMW-JZXOWHBKSA-N
MW418.45 g/mol
LogP2.28
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 68805312) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID68805312
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C[C@@H]1[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C[C@H]1Oc1ccc(C#N)cc1
InChIInChI=1S/C21H26N2O7/c1-21(2,3)30-20(26)23-12-16(29-14-8-6-13(11-22)7-9-14)15(10-17(24)27-4)18(23)19(25)28-5/h6-9,15-16,18H,10,12H2,1-5H3/t15-,16+,18-/m0/s1
InChIKeySZGLVBZPNCXLMW-JZXOWHBKSA-N
XLogP2.28
TPSA115.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate
CID 58003767
methyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate
CID 58003730
tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate
CID 68666088
2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 46872566
1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666077
1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 68804802
ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 11370479
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
dimethyl (2R,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 102324837
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 44600526

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate (CID 68805312) is 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)C[C@@H]1[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C[C@H]1Oc1ccc(C#N)cc1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is SZGLVBZPNCXLMW-JZXOWHBKSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-21(2,3)30-20(26)23-12-16(29-14-8-6-13(11-22)7-9-14)15(10-17(24)27-4)18(23)19(25)28-5/h6-9,15-16,18H,10,12H2,1-5H3/t15-,16+,18-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 68805312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).