1-O-tert-butyl 2-O-ethyl (2S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate

C30H38F2N2O5 — CID 70333018

IUPAC1-O-tert-butyl 2-O-ethyl (2S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(NC(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H38F2N2O5/c1-5-38-28(36)26-18-24(19-34(26)29(37)39-30(2,3)4)33-27(35)9-7-6-8-25(20-10-14-22(31)15-11-20)21-12-16-23(32)17-13-21/h10-17,24-26H,5-9,18-19H2,1-4H3,(H,33,35)/t24?,26-/m0/s1
InChIKeyDSVOLVKNGVYVOD-JKGBFCRXSA-N
MW544.64 g/mol
LogP5.71
Rot. Bonds10

About 1-O-tert-butyl 2-O-ethyl (2S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate (PubChem CID 70333018) has the molecular formula C30H38F2N2O5 and a molecular weight of 544.64 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate
PubChem CID70333018
Molecular FormulaC30H38F2N2O5
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(NC(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H38F2N2O5/c1-5-38-28(36)26-18-24(19-34(26)29(37)39-30(2,3)4)33-27(35)9-7-6-8-25(20-10-14-22(31)15-11-20)21-12-16-23(32)17-13-21/h10-17,24-26H,5-9,18-19H2,1-4H3,(H,33,35)/t24?,26-/m0/s1
InChIKeyDSVOLVKNGVYVOD-JKGBFCRXSA-N
XLogP5.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 11707403
tert-butyl (2S,4R)-2-carbamoyl-4-[(8-hydroxy-8-methoxyoctanoyl)amino]pyrrolidine-1-carboxylate
CID 168872932
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-formyloxypyrrolidine-1,2-dicarboxylate
CID 56595392
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
1-O-tert-butyl 2-O-ethyl 4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156522640
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate
CID 58530036
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
CID 83855010
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2761972

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate (CID 70333018) is 1-O-tert-butyl 2-O-ethyl (2S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1CC(NC(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate?
The InChIKey is DSVOLVKNGVYVOD-JKGBFCRXSA-N. The full InChI is InChI=1S/C30H38F2N2O5/c1-5-38-28(36)26-18-24(19-34(26)29(37)39-30(2,3)4)33-27(35)9-7-6-8-25(20-10-14-22(31)15-11-20)21-12-16-23(32)17-13-21/h10-17,24-26H,5-9,18-19H2,1-4H3,(H,33,35)/t24?,26-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 544.64 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 70333018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).