tert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate

C30H29FN2O5 — CID 172551955

IUPACtert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC1Cc1ccc(F)c(N(C(=O)c2ccccc2)C(=O)c2ccccc2)c1
InChIInChI=1S/C30H29FN2O5/c1-30(2,3)38-29(37)32-23(15-17-26(32)34)18-20-14-16-24(31)25(19-20)33(27(35)21-10-6-4-7-11-21)28(36)22-12-8-5-9-13-22/h4-14,16,19,23H,15,17-18H2,1-3H3
InChIKeyNVRCFDPSYTYRTO-UHFFFAOYSA-N
MW516.57 g/mol
LogP5.78
Rot. Bonds5

About tert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate

tert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 172551955) has the molecular formula C30H29FN2O5 and a molecular weight of 516.57 g/mol. Its IUPAC name is tert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID172551955
Molecular FormulaC30H29FN2O5
Molecular Weight516.57 g/mol
Exact Mass516.21
IUPAC Nametert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC1Cc1ccc(F)c(N(C(=O)c2ccccc2)C(=O)c2ccccc2)c1
InChIInChI=1S/C30H29FN2O5/c1-30(2,3)38-29(37)32-23(15-17-26(32)34)18-20-14-16-24(31)25(19-20)33(27(35)21-10-6-4-7-11-21)28(36)22-12-8-5-9-13-22/h4-14,16,19,23H,15,17-18H2,1-3H3
InChIKeyNVRCFDPSYTYRTO-UHFFFAOYSA-N
XLogP5.78
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
tert-butyl (2S)-2-[(4-nitro-3-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 154942313
tert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 156904102
tert-butyl (5R)-3-(dimethylaminomethylidene)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (5S)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 159165454
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11762195
tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate
CID 54297030
tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 118261018
tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
CID 143193370
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
benzyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 66739288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate (CID 172551955) is tert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CCC1Cc1ccc(F)c(N(C(=O)c2ccccc2)C(=O)c2ccccc2)c1.
What is the InChIKey of tert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is NVRCFDPSYTYRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O5/c1-30(2,3)38-29(37)32-23(15-17-26(32)34)18-20-14-16-24(31)25(19-20)33(27(35)21-10-6-4-7-11-21)28(36)22-12-8-5-9-13-22/h4-14,16,19,23H,15,17-18H2,1-3H3.
What are the key properties of tert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate?
tert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 516.57 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 172551955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).