tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate

C17H22N4O4S — CID 71647120

IUPACtert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCN(c1nc2cc([N+](=O)[O-])ccc2s1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H22N4O4S/c1-17(2,3)25-16(22)20-8-7-12(10-20)19(4)15-18-13-9-11(21(23)24)5-6-14(13)26-15/h5-6,9,12H,7-8,10H2,1-4H3
InChIKeyIEYQUBDBDPWVHM-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 71647120) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID71647120
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Nametert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCN(c1nc2cc([N+](=O)[O-])ccc2s1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H22N4O4S/c1-17(2,3)25-16(22)20-8-7-12(10-20)19(4)15-18-13-9-11(21(23)24)5-6-14(13)26-15/h5-6,9,12H,7-8,10H2,1-4H3
InChIKeyIEYQUBDBDPWVHM-UHFFFAOYSA-N
XLogP3.65
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.65
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 (3S)-3-[(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629243
tert-butyl 3-[(5-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71302760
tert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97167180
tert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate
CID 97171119
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine
CID 71641409
tert-butyl (3R)-3-[methyl-(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 71646612
tert-butyl (3R)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfonyl]pyrrolidine-1-carboxylate
CID 71629580
tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167617
tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
CID 71301801
tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301731
tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646778
tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate (CID 71647120) is tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate is CN(c1nc2cc([N+](=O)[O-])ccc2s1)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is IEYQUBDBDPWVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-17(2,3)25-16(22)20-8-7-12(10-20)19(4)15-18-13-9-11(21(23)24)5-6-14(13)26-15/h5-6,9,12H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71647120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).