tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate

C26H32FN3O4 — CID 59841239

IUPACtert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CC[C@@H](NC(=O)c2ccccc2)C1)Cc1ccccc1F
InChIInChI=1S/C26H32FN3O4/c1-26(2,3)34-25(33)29-21(15-19-11-7-8-12-22(19)27)16-23(31)30-14-13-20(17-30)28-24(32)18-9-5-4-6-10-18/h4-12,20-21H,13-17H2,1-3H3,(H,28,32)(H,29,33)/t20-,21-/m1/s1
InChIKeyAIDLEEKOGFLIJR-NHCUHLMSSA-N
MW469.56 g/mol
LogP3.68
Rot. Bonds7

About tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate (PubChem CID 59841239) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
PubChem CID59841239
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Nametert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CC[C@@H](NC(=O)c2ccccc2)C1)Cc1ccccc1F
InChIInChI=1S/C26H32FN3O4/c1-26(2,3)34-25(33)29-21(15-19-11-7-8-12-22(19)27)16-23(31)30-14-13-20(17-30)28-24(32)18-9-5-4-6-10-18/h4-12,20-21H,13-17H2,1-3H3,(H,28,32)(H,29,33)/t20-,21-/m1/s1
InChIKeyAIDLEEKOGFLIJR-NHCUHLMSSA-N
XLogP3.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 59841165
N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 69241613
tert-butyl N-[(2R)-4-[3-(benzylcarbamoyl)azetidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 59841170
tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]carbamate
CID 69222742
tert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate
CID 143151435
tert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate
CID 69489029
tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 142688319
tert-butyl N-[(2R)-4-[(3S)-3-[(cyclopropanecarbonylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 59009718
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl N-[(3S)-1-[2-fluoro-6-(hydroxymethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 174408764
tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate
CID 72575955

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate (CID 59841239) is tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CC[C@@H](NC(=O)c2ccccc2)C1)Cc1ccccc1F.
What is the InChIKey of tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The InChIKey is AIDLEEKOGFLIJR-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-26(2,3)34-25(33)29-21(15-19-11-7-8-12-22(19)27)16-23(31)30-14-13-20(17-30)28-24(32)18-9-5-4-6-10-18/h4-12,20-21H,13-17H2,1-3H3,(H,28,32)(H,29,33)/t20-,21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate has a molecular weight of 469.56 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59841239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).