tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate

C16H23N3O6S — CID 21338815

IUPACtert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
SMILESCN([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O6S/c1-16(2,3)25-15(20)18-10-9-12(11-18)17(4)26(23,24)14-8-6-5-7-13(14)19(21)22/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1
InChIKeyWEUPAFVHXKEUOO-LBPRGKRZSA-N
MW385.44 g/mol
LogP2.22
Rot. Bonds4

About tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 21338815) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
PubChem CID21338815
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Nametert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
SMILESCN([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O6S/c1-16(2,3)25-15(20)18-10-9-12(11-18)17(4)26(23,24)14-8-6-5-7-13(14)19(21)22/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1
InChIKeyWEUPAFVHXKEUOO-LBPRGKRZSA-N
XLogP2.22
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646778
tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246167
tert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate
CID 59084326
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate
CID 59686424
tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate
CID 129194777
tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate
CID 86700670
1-(2-fluoro-6-nitrophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 171061956
tert-butyl 4-[cyclopropyl(naphthalen-1-ylsulfonyl)amino]piperidine-1-carboxylate
CID 23641351
tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate
CID 67051720
N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide
CID 19916369
tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 175301075

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate (CID 21338815) is tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate is CN([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is WEUPAFVHXKEUOO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(20)18-10-9-12(11-18)17(4)26(23,24)14-8-6-5-7-13(14)19(21)22/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 21338815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).