tert-butyl (2S,5S)-2-benzyl-2-methyl-5-(2-methylpropyl)-3-oxothiomorpholine-4-carboxylate

C21H31NO3S — CID 67789580

IUPACtert-butyl (2S,5S)-2-benzyl-2-methyl-5-(2-methylpropyl)-3-oxothiomorpholine-4-carboxylate
SMILESCC(C)C[C@H]1CS[C@@](C)(Cc2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO3S/c1-15(2)12-17-14-26-21(6,13-16-10-8-7-9-11-16)18(23)22(17)19(24)25-20(3,4)5/h7-11,15,17H,12-14H2,1-6H3/t17-,21-/m0/s1
InChIKeyYIIQEZCFAAMNCB-UWJYYQICSA-N
MW377.55 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl (2S,5S)-2-benzyl-2-methyl-5-(2-methylpropyl)-3-oxothiomorpholine-4-carboxylate

tert-butyl (2S,5S)-2-benzyl-2-methyl-5-(2-methylpropyl)-3-oxothiomorpholine-4-carboxylate (PubChem CID 67789580) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-benzyl-2-methyl-5-(2-methylpropyl)-3-oxothiomorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-benzyl-2-methyl-5-(2-methylpropyl)-3-oxothiomorpholine-4-carboxylate
PubChem CID67789580
Molecular FormulaC21H31NO3S
Molecular Weight377.55 g/mol
Exact Mass377.20
IUPAC Nametert-butyl (2S,5S)-2-benzyl-2-methyl-5-(2-methylpropyl)-3-oxothiomorpholine-4-carboxylate
SMILESCC(C)C[C@H]1CS[C@@](C)(Cc2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO3S/c1-15(2)12-17-14-26-21(6,13-16-10-8-7-9-11-16)18(23)22(17)19(24)25-20(3,4)5/h7-11,15,17H,12-14H2,1-6H3/t17-,21-/m0/s1
InChIKeyYIIQEZCFAAMNCB-UWJYYQICSA-N
XLogP4.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,5S)-2-benzyl-2-methyl-5-(2-methylpropyl)-3-oxothiomorpholine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 163245986
tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate
CID 139059102
tert-butyl (2S)-2-(2-methylpropyl)-4-oxopyrrolidine-1-carboxylate
CID 24813169
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102124080
tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate
CID 71680994
tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 67735629
tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate
CID 71680995
1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate
CID 11661911
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 11025236

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-benzyl-2-methyl-5-(2-methylpropyl)-3-oxothiomorpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-benzyl-2-methyl-5-(2-methylpropyl)-3-oxothiomorpholine-4-carboxylate (CID 67789580) is tert-butyl (2S,5S)-2-benzyl-2-methyl-5-(2-methylpropyl)-3-oxothiomorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-benzyl-2-methyl-5-(2-methylpropyl)-3-oxothiomorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-benzyl-2-methyl-5-(2-methylpropyl)-3-oxothiomorpholine-4-carboxylate is CC(C)C[C@H]1CS[C@@](C)(Cc2ccccc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-benzyl-2-methyl-5-(2-methylpropyl)-3-oxothiomorpholine-4-carboxylate?
The InChIKey is YIIQEZCFAAMNCB-UWJYYQICSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-15(2)12-17-14-26-21(6,13-16-10-8-7-9-11-16)18(23)22(17)19(24)25-20(3,4)5/h7-11,15,17H,12-14H2,1-6H3/t17-,21-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-benzyl-2-methyl-5-(2-methylpropyl)-3-oxothiomorpholine-4-carboxylate?
tert-butyl (2S,5S)-2-benzyl-2-methyl-5-(2-methylpropyl)-3-oxothiomorpholine-4-carboxylate has a molecular weight of 377.55 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-benzyl-2-methyl-5-(2-methylpropyl)-3-oxothiomorpholine-4-carboxylate is sourced from PubChem (CID 67789580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).