tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate

C18H26N4O7S — CID 67051720

IUPACtert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(C2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CCN2)C1
InChIInChI=1S/C18H26N4O7S/c1-17(2,3)29-16(23)20-11-18(24,12-20)15-10-21(9-8-19-15)30(27,28)14-7-5-4-6-13(14)22(25)26/h4-7,15,19,24H,8-12H2,1-3H3
InChIKeyBVDQFIHSKRFGES-UHFFFAOYSA-N
MW442.49 g/mol
LogP0.54
Rot. Bonds4

About tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate

tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate (PubChem CID 67051720) has the molecular formula C18H26N4O7S and a molecular weight of 442.49 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate
PubChem CID67051720
Molecular FormulaC18H26N4O7S
Molecular Weight442.49 g/mol
Exact Mass442.15
IUPAC Nametert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(C2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CCN2)C1
InChIInChI=1S/C18H26N4O7S/c1-17(2,3)29-16(23)20-11-18(24,12-20)15-10-21(9-8-19-15)30(27,28)14-7-5-4-6-13(14)22(25)26/h4-7,15,19,24H,8-12H2,1-3H3
InChIKeyBVDQFIHSKRFGES-UHFFFAOYSA-N
XLogP0.54
TPSA142.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246167
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]benzoate
CID 175829123
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate
CID 169449099
tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 118026132
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119265592
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate (CID 67051720) is tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(C2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CCN2)C1.
What is the InChIKey of tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate?
The InChIKey is BVDQFIHSKRFGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O7S/c1-17(2,3)29-16(23)20-11-18(24,12-20)15-10-21(9-8-19-15)30(27,28)14-7-5-4-6-13(14)22(25)26/h4-7,15,19,24H,8-12H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate?
tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 67051720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).