tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate

C22H36FN3O4S — CID 59763380

IUPACtert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate
SMILESCC(C[C@@H](Cc1ccccc1F)NC(=O)OC(C)(C)C)N1CCC[C@H]1CNS(C)(=O)=O
InChIInChI=1S/C22H36FN3O4S/c1-16(26-12-8-10-19(26)15-24-31(5,28)29)13-18(25-21(27)30-22(2,3)4)14-17-9-6-7-11-20(17)23/h6-7,9,11,16,18-19,24H,8,10,12-15H2,1-5H3,(H,25,27)/t16?,18-,19-/m0/s1
InChIKeyQOEYZXNUGKNUHA-MSYFUGIWSA-N
MW457.61 g/mol
LogP3.05
Rot. Bonds9

About tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate

tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate (PubChem CID 59763380) has the molecular formula C22H36FN3O4S and a molecular weight of 457.61 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate
PubChem CID59763380
Molecular FormulaC22H36FN3O4S
Molecular Weight457.61 g/mol
Exact Mass457.24
IUPAC Nametert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate
SMILESCC(C[C@@H](Cc1ccccc1F)NC(=O)OC(C)(C)C)N1CCC[C@H]1CNS(C)(=O)=O
InChIInChI=1S/C22H36FN3O4S/c1-16(26-12-8-10-19(26)15-24-31(5,28)29)13-18(25-21(27)30-22(2,3)4)14-17-9-6-7-11-20(17)23/h6-7,9,11,16,18-19,24H,8,10,12-15H2,1-5H3,(H,25,27)/t16?,18-,19-/m0/s1
InChIKeyQOEYZXNUGKNUHA-MSYFUGIWSA-N
XLogP3.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate (CID 59763380) is tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate is CC(C[C@@H](Cc1ccccc1F)NC(=O)OC(C)(C)C)N1CCC[C@H]1CNS(C)(=O)=O.
What is the InChIKey of tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate?
The InChIKey is QOEYZXNUGKNUHA-MSYFUGIWSA-N. The full InChI is InChI=1S/C22H36FN3O4S/c1-16(26-12-8-10-19(26)15-24-31(5,28)29)13-18(25-21(27)30-22(2,3)4)14-17-9-6-7-11-20(17)23/h6-7,9,11,16,18-19,24H,8,10,12-15H2,1-5H3,(H,25,27)/t16?,18-,19-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate has a molecular weight of 457.61 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 59763380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).