tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H27N3O6S — CID 58998512

IUPACtert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C2
InChIInChI=1S/C19H27N3O6S/c1-19(2,3)28-18(23)21-13-5-6-14(21)10-12(9-13)20-16-8-7-15(29(4,26)27)11-17(16)22(24)25/h7-8,11-14,20H,5-6,9-10H2,1-4H3
InChIKeyXRIGQWUGCLJNOG-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.34
Rot. Bonds4

About tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58998512) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58998512
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Nametert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C2
InChIInChI=1S/C19H27N3O6S/c1-19(2,3)28-18(23)21-13-5-6-14(21)10-12(9-13)20-16-8-7-15(29(4,26)27)11-17(16)22(24)25/h7-8,11-14,20H,5-6,9-10H2,1-4H3
InChIKeyXRIGQWUGCLJNOG-UHFFFAOYSA-N
XLogP3.34
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
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'}

Analyze tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-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 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate
CID 67126474
1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133347843
tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232452
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate
CID 67227168
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 56960837
tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113356271
(1S,5R)-3-(2-amino-4-methylsulfonylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 68677666
tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 78097065
tert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate
CID 57462383
tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
CID 66877331
tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232453

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58998512) is tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C2.
What is the InChIKey of tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XRIGQWUGCLJNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-19(2,3)28-18(23)21-13-5-6-14(21)10-12(9-13)20-16-8-7-15(29(4,26)27)11-17(16)22(24)25/h7-8,11-14,20H,5-6,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58998512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).