(2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid

C27H30F7NO5Si — CID 87673734

IUPAC(2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1[C@H](c2ccc(F)cc2)[C@@H](OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)O
InChIInChI=1S/C27H30F7NO5Si/c1-25(2,3)41(4,5)39-14-20-22(15-6-8-19(28)9-7-15)21(13-35(20)24(37)38)40-23(36)16-10-17(26(29,30)31)12-18(11-16)27(32,33)34/h6-12,20-22H,13-14H2,1-5H3,(H,37,38)/t20-,21-,22-/m0/s1
InChIKeyXFVYXGALESUJHE-FKBYEOEOSA-N
MW609.61 g/mol
LogP7.56
Rot. Bonds6

About (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid

(2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (PubChem CID 87673734) has the molecular formula C27H30F7NO5Si and a molecular weight of 609.61 g/mol. Its IUPAC name is (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
PubChem CID87673734
Molecular FormulaC27H30F7NO5Si
Molecular Weight609.61 g/mol
Exact Mass609.18
IUPAC Name(2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1[C@H](c2ccc(F)cc2)[C@@H](OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)O
InChIInChI=1S/C27H30F7NO5Si/c1-25(2,3)41(4,5)39-14-20-22(15-6-8-19(28)9-7-15)21(13-35(20)24(37)38)40-23(36)16-10-17(26(29,30)31)12-18(11-16)27(32,33)34/h6-12,20-22H,13-14H2,1-5H3,(H,37,38)/t20-,21-,22-/m0/s1
InChIKeyXFVYXGALESUJHE-FKBYEOEOSA-N
XLogP7.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (CID 87673734) is (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is CC(C)(C)[Si](C)(C)OC[C@H]1[C@H](c2ccc(F)cc2)[C@@H](OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)O.
What is the InChIKey of (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is XFVYXGALESUJHE-FKBYEOEOSA-N. The full InChI is InChI=1S/C27H30F7NO5Si/c1-25(2,3)41(4,5)39-14-20-22(15-6-8-19(28)9-7-15)21(13-35(20)24(37)38)40-23(36)16-10-17(26(29,30)31)12-18(11-16)27(32,33)34/h6-12,20-22H,13-14H2,1-5H3,(H,37,38)/t20-,21-,22-/m0/s1.
What are the key properties of (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
(2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 609.61 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87673734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).