(2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid

C24H34FNO4 — CID 156529198

IUPAC(2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)[C@@H](C(C)(C)C)[C@H](O)[C@H](c2ccccc2F)N1C(=O)C1CCCCC1
InChIInChI=1S/C24H34FNO4/c1-5-24(22(29)30)20(23(2,3)4)19(27)18(16-13-9-10-14-17(16)25)26(24)21(28)15-11-7-6-8-12-15/h9-10,13-15,18-20,27H,5-8,11-12H2,1-4H3,(H,29,30)/t18-,19+,20+,24-/m0/s1
InChIKeyJXHCPLDRQXFCCW-SMOZNVCYSA-N
MW419.54 g/mol
LogP4.55
Rot. Bonds4

About (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 156529198) has the molecular formula C24H34FNO4 and a molecular weight of 419.54 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID156529198
Molecular FormulaC24H34FNO4
Molecular Weight419.54 g/mol
Exact Mass419.25
IUPAC Name(2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)[C@@H](C(C)(C)C)[C@H](O)[C@H](c2ccccc2F)N1C(=O)C1CCCCC1
InChIInChI=1S/C24H34FNO4/c1-5-24(22(29)30)20(23(2,3)4)19(27)18(16-13-9-10-14-17(16)25)26(24)21(28)15-11-7-6-8-12-15/h9-10,13-15,18-20,27H,5-8,11-12H2,1-4H3,(H,29,30)/t18-,19+,20+,24-/m0/s1
InChIKeyJXHCPLDRQXFCCW-SMOZNVCYSA-N
XLogP4.55
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 156529198) is (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)[C@@H](C(C)(C)C)[C@H](O)[C@H](c2ccccc2F)N1C(=O)C1CCCCC1.
What is the InChIKey of (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is JXHCPLDRQXFCCW-SMOZNVCYSA-N. The full InChI is InChI=1S/C24H34FNO4/c1-5-24(22(29)30)20(23(2,3)4)19(27)18(16-13-9-10-14-17(16)25)26(24)21(28)15-11-7-6-8-12-15/h9-10,13-15,18-20,27H,5-8,11-12H2,1-4H3,(H,29,30)/t18-,19+,20+,24-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 419.54 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156529198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).