tert-butyl-[[(5R)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]carbamic acid

C19H27N3O4S — CID 91444231

IUPACtert-butyl-[[(5R)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]carbamic acid
SMILESCC(C)(C)N(C[C@@H]1CN(c2ccc(N3CCSCC3)cc2)C(=O)O1)C(=O)O
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)22(17(23)24)13-16-12-21(18(25)26-16)15-6-4-14(5-7-15)20-8-10-27-11-9-20/h4-7,16H,8-13H2,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeyAFBPLYOOZHRDOA-INIZCTEOSA-N
MW393.51 g/mol
LogP3.34
Rot. Bonds4

About tert-butyl-[[(5R)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]carbamic acid

tert-butyl-[[(5R)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]carbamic acid (PubChem CID 91444231) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is tert-butyl-[[(5R)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[(5R)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]carbamic acid
PubChem CID91444231
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Nametert-butyl-[[(5R)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]carbamic acid
SMILESCC(C)(C)N(C[C@@H]1CN(c2ccc(N3CCSCC3)cc2)C(=O)O1)C(=O)O
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)22(17(23)24)13-16-12-21(18(25)26-16)15-6-4-14(5-7-15)20-8-10-27-11-9-20/h4-7,16H,8-13H2,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeyAFBPLYOOZHRDOA-INIZCTEOSA-N
XLogP3.34
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(5R)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[(5R)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]carbamic acid (CID 91444231) is tert-butyl-[[(5R)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[(5R)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[(5R)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]carbamic acid is CC(C)(C)N(C[C@@H]1CN(c2ccc(N3CCSCC3)cc2)C(=O)O1)C(=O)O.
What is the InChIKey of tert-butyl-[[(5R)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]carbamic acid?
The InChIKey is AFBPLYOOZHRDOA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-19(2,3)22(17(23)24)13-16-12-21(18(25)26-16)15-6-4-14(5-7-15)20-8-10-27-11-9-20/h4-7,16H,8-13H2,1-3H3,(H,23,24)/t16-/m0/s1.
What are the key properties of tert-butyl-[[(5R)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]carbamic acid?
tert-butyl-[[(5R)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]carbamic acid has a molecular weight of 393.51 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(5R)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]carbamic acid is sourced from PubChem (CID 91444231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).