tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate

C17H21N3O6S — CID 97171116

IUPACtert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([S@](=O)c2nc3cc([N+](=O)[O-])ccc3o2)CC1
InChIInChI=1S/C17H21N3O6S/c1-17(2,3)26-16(21)19-8-6-12(7-9-19)27(24)15-18-13-10-11(20(22)23)4-5-14(13)25-15/h4-5,10,12H,6-9H2,1-3H3/t27-/m0/s1
InChIKeyOCVQXTMIBKHHPX-MHZLTWQESA-N
MW395.44 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate

tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate (PubChem CID 97171116) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate
PubChem CID97171116
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Nametert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([S@](=O)c2nc3cc([N+](=O)[O-])ccc3o2)CC1
InChIInChI=1S/C17H21N3O6S/c1-17(2,3)26-16(21)19-8-6-12(7-9-19)27(24)15-18-13-10-11(20(22)23)4-5-14(13)25-15/h4-5,10,12H,6-9H2,1-3H3/t27-/m0/s1
InChIKeyOCVQXTMIBKHHPX-MHZLTWQESA-N
XLogP3.24
TPSA115.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate (CID 97171116) is tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([S@](=O)c2nc3cc([N+](=O)[O-])ccc3o2)CC1.
What is the InChIKey of tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate?
The InChIKey is OCVQXTMIBKHHPX-MHZLTWQESA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-17(2,3)26-16(21)19-8-6-12(7-9-19)27(24)15-18-13-10-11(20(22)23)4-5-14(13)25-15/h4-5,10,12H,6-9H2,1-3H3/t27-/m0/s1.
What are the key properties of tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate?
tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate is sourced from PubChem (CID 97171116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).