tert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate

C25H39N3O7S — CID 139996842

IUPACtert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(NCC(CC(=O)N2CCOCC2)CS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C25H39N3O7S/c1-25(2,3)35-24(31)28-15-21(22(29)16-28)26-14-20(13-23(30)27-9-11-34-12-10-27)18-36(32,33)17-19-7-5-4-6-8-19/h4-8,20-22,26,29H,9-18H2,1-3H3
InChIKeyOLZFPRLFFNLYJB-UHFFFAOYSA-N
MW525.67 g/mol
LogP1.04
Rot. Bonds9

About tert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 139996842) has the molecular formula C25H39N3O7S and a molecular weight of 525.67 g/mol. Its IUPAC name is tert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID139996842
Molecular FormulaC25H39N3O7S
Molecular Weight525.67 g/mol
Exact Mass525.25
IUPAC Nametert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(NCC(CC(=O)N2CCOCC2)CS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C25H39N3O7S/c1-25(2,3)35-24(31)28-15-21(22(29)16-28)26-14-20(13-23(30)27-9-11-34-12-10-27)18-36(32,33)17-19-7-5-4-6-8-19/h4-8,20-22,26,29H,9-18H2,1-3H3
InChIKeyOLZFPRLFFNLYJB-UHFFFAOYSA-N
XLogP1.04
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate
CID 141474930
tert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate
CID 126846352
tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate
CID 146382599
tert-butyl 4-[(2-chloro-3-phenylpropanoyl)amino]-3-hydroxypiperidine-1-carboxylate
CID 140645530
tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 75997763
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
tert-butyl (3R,4R)-3-hydroxy-4-(octylamino)pyrrolidine-1-carboxylate
CID 126846348
tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate
CID 167356541
tert-butyl (3R,4R)-3-[(4-fluorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846359
tert-butyl (5R)-4-fluoro-3-hydroxy-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 175542980
N-(1-morpholin-4-yl-1-oxopropan-2-yl)-1-phenylmethanesulfonamide
CID 51087827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate (CID 139996842) is tert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)C(NCC(CC(=O)N2CCOCC2)CS(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is OLZFPRLFFNLYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O7S/c1-25(2,3)35-24(31)28-15-21(22(29)16-28)26-14-20(13-23(30)27-9-11-34-12-10-27)18-36(32,33)17-19-7-5-4-6-8-19/h4-8,20-22,26,29H,9-18H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 525.67 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 139996842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).