1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate

C22H28F3NO6 — CID 69056603

IUPAC1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1c1cccc(C(F)(F)F)c1C(=O)OC(C)C
InChIInChI=1S/C22H28F3NO6/c1-12(2)31-19(28)17-13(8-7-9-16(17)22(23,24)25)14-10-26(11-15(14)18(27)30-6)20(29)32-21(3,4)5/h7-9,12,14-15H,10-11H2,1-6H3
InChIKeyIYRQSUWALZQPQI-UHFFFAOYSA-N
MW459.46 g/mol
LogP4.39
Rot. Bonds4

About 1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate (PubChem CID 69056603) has the molecular formula C22H28F3NO6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate
PubChem CID69056603
Molecular FormulaC22H28F3NO6
Molecular Weight459.46 g/mol
Exact Mass459.19
IUPAC Name1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1c1cccc(C(F)(F)F)c1C(=O)OC(C)C
InChIInChI=1S/C22H28F3NO6/c1-12(2)31-19(28)17-13(8-7-9-16(17)22(23,24)25)14-10-26(11-15(14)18(27)30-6)20(29)32-21(3,4)5/h7-9,12,14-15H,10-11H2,1-6H3
InChIKeyIYRQSUWALZQPQI-UHFFFAOYSA-N
XLogP4.39
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2762151
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 7145940
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
tert-butyl (3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 118674798
tert-butyl (3S,4S)-3-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57365020
tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056670
1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate
CID 95165225
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate
CID 150068549
tert-butyl (3S,4R)-3-amino-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872209
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate (CID 69056603) is 1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CC1c1cccc(C(F)(F)F)c1C(=O)OC(C)C.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate?
The InChIKey is IYRQSUWALZQPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO6/c1-12(2)31-19(28)17-13(8-7-9-16(17)22(23,24)25)14-10-26(11-15(14)18(27)30-6)20(29)32-21(3,4)5/h7-9,12,14-15H,10-11H2,1-6H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate has a molecular weight of 459.46 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 69056603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).