1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate

C20H24N2O6 — CID 171733426

IUPAC1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate
SMILESCOC(=O)C1CC(C(=O)OC)(c2ccccc2C#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H24N2O6/c1-19(2,3)28-18(25)22-12-20(17(24)27-5,10-15(22)16(23)26-4)14-9-7-6-8-13(14)11-21/h6-9,15H,10,12H2,1-5H3
InChIKeyKLRKRSILPVTHNF-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.15
Rot. Bonds3

About 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate

1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate (PubChem CID 171733426) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate
PubChem CID171733426
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Name1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate
SMILESCOC(=O)C1CC(C(=O)OC)(c2ccccc2C#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H24N2O6/c1-19(2,3)28-18(25)22-12-20(17(24)27-5,10-15(22)16(23)26-4)14-9-7-6-8-13(14)11-21/h6-9,15H,10,12H2,1-5H3
InChIKeyKLRKRSILPVTHNF-UHFFFAOYSA-N
XLogP2.15
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-cyanophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957827
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-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
tert-butyl 7-(2-cyanophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957837
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate
CID 138703234
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 169198855
tert-butyl 7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
CID 130269109
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 126653811
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53398271

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate (CID 171733426) is 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate is COC(=O)C1CC(C(=O)OC)(c2ccccc2C#N)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate?
The InChIKey is KLRKRSILPVTHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-19(2,3)28-18(25)22-12-20(17(24)27-5,10-15(22)16(23)26-4)14-9-7-6-8-13(14)11-21/h6-9,15H,10,12H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate?
1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate has a molecular weight of 388.42 g/mol, XLogP of 2.15, 3 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-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate is sourced from PubChem (CID 171733426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).