tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate

C16H20N4O4S — CID 71301801

IUPACtert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Sc2nc3ccc([N+](=O)[O-])cc3[nH]2)C1
InChIInChI=1S/C16H20N4O4S/c1-16(2,3)24-15(21)19-7-6-11(9-19)25-14-17-12-5-4-10(20(22)23)8-13(12)18-14/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyCVSXQJAVZISNMR-NSHDSACASA-N
MW364.43 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate (PubChem CID 71301801) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
PubChem CID71301801
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Nametert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Sc2nc3ccc([N+](=O)[O-])cc3[nH]2)C1
InChIInChI=1S/C16H20N4O4S/c1-16(2,3)24-15(21)19-7-6-11(9-19)25-14-17-12-5-4-10(20(22)23)8-13(12)18-14/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyCVSXQJAVZISNMR-NSHDSACASA-N
XLogP3.57
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
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 (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171204
tert-butyl (3R)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfonyl]pyrrolidine-1-carboxylate
CID 71629580
tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301731
tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631132
tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031700
tert-butyl 4-[3-[(6-nitro-1H-benzimidazol-2-yl)oxy]propyl]piperidine-1-carboxylate
CID 71630032
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172855
tert-butyl N-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632087
tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647120
tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629800
tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170973

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate (CID 71301801) is tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Sc2nc3ccc([N+](=O)[O-])cc3[nH]2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is CVSXQJAVZISNMR-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-16(2,3)24-15(21)19-7-6-11(9-19)25-14-17-12-5-4-10(20(22)23)8-13(12)18-14/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 364.43 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71301801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).