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

C23H32FN3O4 — CID 59841165

IUPACtert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-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)C2CC2)C1)Cc1ccccc1F
InChIInChI=1S/C23H32FN3O4/c1-23(2,3)31-22(30)26-18(12-16-6-4-5-7-19(16)24)13-20(28)27-11-10-17(14-27)25-21(29)15-8-9-15/h4-7,15,17-18H,8-14H2,1-3H3,(H,25,29)(H,26,30)/t17-,18-/m1/s1
InChIKeyCLLCMUOVMFTCCW-QZTJIDSGSA-N
MW433.52 g/mol
LogP2.78
Rot. Bonds7

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

tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate (PubChem CID 59841165) has the molecular formula C23H32FN3O4 and a molecular weight of 433.52 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
PubChem CID59841165
Molecular FormulaC23H32FN3O4
Molecular Weight433.52 g/mol
Exact Mass433.24
IUPAC Nametert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-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)C2CC2)C1)Cc1ccccc1F
InChIInChI=1S/C23H32FN3O4/c1-23(2,3)31-22(30)26-18(12-16-6-4-5-7-19(16)24)13-20(28)27-11-10-17(14-27)25-21(29)15-8-9-15/h4-7,15,17-18H,8-14H2,1-3H3,(H,25,29)(H,26,30)/t17-,18-/m1/s1
InChIKeyCLLCMUOVMFTCCW-QZTJIDSGSA-N
XLogP2.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 59841239
tert-butyl N-[(2R)-4-[3-(benzylcarbamoyl)azetidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 59841170
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 N-[(2R)-1-(2-fluorophenyl)-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]carbamate
CID 69222742
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
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 3-[(2-fluorophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629714
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
N-[(3S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 69241613

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate (CID 59841165) is tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-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)C2CC2)C1)Cc1ccccc1F.
What is the InChIKey of tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The InChIKey is CLLCMUOVMFTCCW-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H32FN3O4/c1-23(2,3)31-22(30)26-18(12-16-6-4-5-7-19(16)24)13-20(28)27-11-10-17(14-27)25-21(29)15-8-9-15/h4-7,15,17-18H,8-14H2,1-3H3,(H,25,29)(H,26,30)/t17-,18-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[(3R)-3-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate has a molecular weight of 433.52 g/mol, XLogP of 2.78, 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-(cyclopropanecarbonylamino)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59841165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).