tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate

C24H30N4O6S — CID 169449099

IUPACtert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CN(Cc3ccccc3)CC1CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C24H30N4O6S/c1-24(2,3)34-23(29)27-19-14-25(13-18-9-5-4-6-10-18)15-20(27)17-26(16-19)35(32,33)22-12-8-7-11-21(22)28(30)31/h4-12,19-20H,13-17H2,1-3H3
InChIKeyBREQFTNZDYCOOR-UHFFFAOYSA-N
MW502.59 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 169449099) has the molecular formula C24H30N4O6S and a molecular weight of 502.59 g/mol. Its IUPAC name is tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID169449099
Molecular FormulaC24H30N4O6S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Nametert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CN(Cc3ccccc3)CC1CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C24H30N4O6S/c1-24(2,3)34-23(29)27-19-14-25(13-18-9-5-4-6-10-18)15-20(27)17-26(16-19)35(32,33)22-12-8-7-11-21(22)28(30)31/h4-12,19-20H,13-17H2,1-3H3
InChIKeyBREQFTNZDYCOOR-UHFFFAOYSA-N
XLogP3.09
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.09
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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Related Compounds

tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246167
benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 10669747
tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 118026132
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate
CID 67051720
tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate
CID 86700670
benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246604
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
[4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 118024625
tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 155904318
tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 123747514

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate (CID 169449099) is tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CN(Cc3ccccc3)CC1CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])C2.
What is the InChIKey of tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is BREQFTNZDYCOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S/c1-24(2,3)34-23(29)27-19-14-25(13-18-9-5-4-6-10-18)15-20(27)17-26(16-19)35(32,33)22-12-8-7-11-21(22)28(30)31/h4-12,19-20H,13-17H2,1-3H3.
What are the key properties of tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 502.59 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 169449099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).