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

C24H32FNO4 — CID 140857632

IUPACethyl (2S,3R,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)C(=O)[C@H](c2ccccc2F)N1C(=O)C1CCCCC1
InChIInChI=1S/C24H32FNO4/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/h9-10,13-15,18-20H,5-8,11-12H2,1-4H3/t18-,19+,20+/m1/s1
InChIKeyQGHCFFMGOYXEHW-AABGKKOBSA-N
MW417.52 g/mol
LogP4.45
Rot. Bonds4

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

ethyl (2S,3R,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-oxopyrrolidine-2-carboxylate (PubChem CID 140857632) has the molecular formula C24H32FNO4 and a molecular weight of 417.52 g/mol. Its IUPAC name is ethyl (2S,3R,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-oxopyrrolidine-2-carboxylate
PubChem CID140857632
Molecular FormulaC24H32FNO4
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Nameethyl (2S,3R,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)C(=O)[C@H](c2ccccc2F)N1C(=O)C1CCCCC1
InChIInChI=1S/C24H32FNO4/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/h9-10,13-15,18-20H,5-8,11-12H2,1-4H3/t18-,19+,20+/m1/s1
InChIKeyQGHCFFMGOYXEHW-AABGKKOBSA-N
XLogP4.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S,3R,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-oxopyrrolidine-2-carboxylate with MolForge

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Related Compounds

N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201564
N-benzyl-2-[(3R,5Z,8S,12S)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201970
N-benzyl-2-[(3R,5Z,8R,12S)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201559
N-benzyl-2-[(3R,5Z,8S,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201624
N-benzyl-2-[(3S,5Z,8S,12S)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201714
ethyl (2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 132461761
L-Proline, N-(2-fluorobenzoyl)-, undecyl ester
CID 91731604
L-Proline, N-(2-fluorobenzoyl)-, dodecyl ester
CID 91731605
L-Proline, N-(2-fluorobenzoyl)-, tetradecyl ester
CID 91731606
L-Proline, N-(2-fluorobenzoyl)-, pentadecyl ester
CID 91731607
L-Proline, N-(2-fluorobenzoyl)-, hexadecyl ester
CID 91731608
L-Proline, N-(2-fluorobenzoyl)-, heptadecyl ester
CID 91731609

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-oxopyrrolidine-2-carboxylate (CID 140857632) is ethyl (2S,3R,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)C(=O)[C@H](c2ccccc2F)N1C(=O)C1CCCCC1.
What is the InChIKey of ethyl (2S,3R,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-oxopyrrolidine-2-carboxylate?
The InChIKey is QGHCFFMGOYXEHW-AABGKKOBSA-N. The full InChI is InChI=1S/C24H32FNO4/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/h9-10,13-15,18-20H,5-8,11-12H2,1-4H3/t18-,19+,20+/m1/s1.
What are the key properties of ethyl (2S,3R,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-oxopyrrolidine-2-carboxylate?
ethyl (2S,3R,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-oxopyrrolidine-2-carboxylate has a molecular weight of 417.52 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 140857632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).