(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(4-iodophenyl)pyrrolidine-3-carboxylic acid
Basic information
- CAS
1381948-05-5- Standard SMILES
CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc(I)cc2)C1- InChIKey
MUDNZNUWXOMXHX-OLZOCXBDSA-N- Molecular formula
- C16H20INO4
- Average molar mass
- 417.24 g/mol
- Monoisotopic mass
- 417.04371
Names & identifiers
- Preferred name
- (3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(4-iodophenyl)pyrrolidine-3-carboxylic acid
- IUPAC
- (3R,4S)-4-(4-iodophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
- English name
- BOC-(+/-)-TRANS-4-(4-IODOPHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID
- Molecular formula
- C16H20INO4
- Molecular weight
- 417.24
Names & synonyms
1381948-05-5(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(4-iodophenyl)pyrrolidine-3-carboxylic acidTrans-1-Boc-4-(4-iodophenyl)pyrrolidine-3-carboxylic acid(3R,4S)-1-[(tert-butoxy)carbonyl]-4-(4-iodophenyl)pyrrolidine-3-carboxylic acidMFCD08062451AKOS015841340AKOS015924349AS-88973SY255519G75061rel-(3R,4S)-1-(tert-butoxycarbonyl)-4-(4-iodophenyl)pyrrolidine-3-carboxylic acidREL-1-(1,1-DIMETHYLETHYL) (3R,4S)-4-(4-IODOPHENYL)-1,3-PYRROLIDINEDICARBOXYLATE
Show more names
MUDNZNUWXOMXHX-OLZOCXBDSA-NBOC-(+/-)-TRANS-4-(4-IODOPHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID1,3-Pyrrolidinedicarboxylic acid, 4-(4-iodophenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 426
Physicochemical properties
- Boiling point
- 492.4 · 492.4±45.0 °C(Predicted)
- Density
- 1.571 · 1.571±0.06 g/cm3(Predicted)
- pka
- 4.27 · 4.27±0.40(Predicted)
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Compound notes
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