tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate

C16H23N3O7S — CID 163246167

IUPACtert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H](O)C1
InChIInChI=1S/C16H23N3O7S/c1-16(2,3)26-15(21)17-8-9-18(11-12(20)10-17)27(24,25)14-7-5-4-6-13(14)19(22)23/h4-7,12,20H,8-11H2,1-3H3/t12-/m1/s1
InChIKeySGXAUMHEIOVKBI-GFCCVEGCSA-N
MW401.44 g/mol
LogP1.20
Rot. Bonds3

About tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate

tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 163246167) has the molecular formula C16H23N3O7S and a molecular weight of 401.44 g/mol. Its IUPAC name is tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID163246167
Molecular FormulaC16H23N3O7S
Molecular Weight401.44 g/mol
Exact Mass401.13
IUPAC Nametert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H](O)C1
InChIInChI=1S/C16H23N3O7S/c1-16(2,3)26-15(21)17-8-9-18(11-12(20)10-17)27(24,25)14-7-5-4-6-13(14)19(22)23/h4-7,12,20H,8-11H2,1-3H3/t12-/m1/s1
InChIKeySGXAUMHEIOVKBI-GFCCVEGCSA-N
XLogP1.20
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.20
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'}

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Related Compounds

benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246604
tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate
CID 67051720
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate
CID 169449099
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 118026132
(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate (CID 163246167) is tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H](O)C1.
What is the InChIKey of tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is SGXAUMHEIOVKBI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N3O7S/c1-16(2,3)26-15(21)17-8-9-18(11-12(20)10-17)27(24,25)14-7-5-4-6-13(14)19(22)23/h4-7,12,20H,8-11H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 163246167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).