tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate

C18H24N4O4S — CID 97031700

IUPACtert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1CSc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C18H24N4O4S/c1-18(2,3)26-17(23)21-9-5-4-6-13(21)11-27-16-19-14-8-7-12(22(24)25)10-15(14)20-16/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyCOQBFUDSSYOQCN-CYBMUJFWSA-N
MW392.48 g/mol
LogP4.35
Rot. Bonds4

About tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 97031700) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
PubChem CID97031700
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Nametert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1CSc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C18H24N4O4S/c1-18(2,3)26-17(23)21-9-5-4-6-13(21)11-27-16-19-14-8-7-12(22(24)25)10-15(14)20-16/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyCOQBFUDSSYOQCN-CYBMUJFWSA-N
XLogP4.35
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.35
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 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71647542
tert-butyl (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172855
tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
CID 71301801
tert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97167180
tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173784
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173566
tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631132
tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173584
tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171204
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97173308
tert-butyl (2R)-2-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173757

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate (CID 97031700) is tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1CSc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is COQBFUDSSYOQCN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-18(2,3)26-17(23)21-9-5-4-6-13(21)11-27-16-19-14-8-7-12(22(24)25)10-15(14)20-16/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,19,20)/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97031700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).