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

C24H34FNO4 — CID 156529197

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

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

ethyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 156529197) has the molecular formula C24H34FNO4 and a molecular weight of 419.54 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID156529197
Molecular FormulaC24H34FNO4
Molecular Weight419.54 g/mol
Exact Mass419.25
IUPAC Nameethyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(C)(C)C)[C@H](O)[C@H](c2ccccc2F)N1C(=O)C1CCCCC1
InChIInChI=1S/C24H34FNO4/c1-5-30-23(29)20-18(24(2,3)4)21(27)19(16-13-9-10-14-17(16)25)26(20)22(28)15-11-7-6-8-12-15/h9-10,13-15,18-21,27H,5-8,11-12H2,1-4H3/t18-,19-,20-,21-/m0/s1
InChIKeyLPQVLGANJKCPKE-TUFLPTIASA-N
XLogP4.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate (CID 156529197) is ethyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@H](C(C)(C)C)[C@H](O)[C@H](c2ccccc2F)N1C(=O)C1CCCCC1.
What is the InChIKey of ethyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is LPQVLGANJKCPKE-TUFLPTIASA-N. The full InChI is InChI=1S/C24H34FNO4/c1-5-30-23(29)20-18(24(2,3)4)21(27)19(16-13-9-10-14-17(16)25)26(20)22(28)15-11-7-6-8-12-15/h9-10,13-15,18-21,27H,5-8,11-12H2,1-4H3/t18-,19-,20-,21-/m0/s1.
What are the key properties of ethyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate?
ethyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 419.54 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 156529197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).