tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate

C17H23N5O4 — CID 97171204

IUPACtert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNc2nc3ccc([N+](=O)[O-])cc3[nH]2)C1
InChIInChI=1S/C17H23N5O4/c1-17(2,3)26-16(23)21-7-6-11(10-21)9-18-15-19-13-5-4-12(22(24)25)8-14(13)20-15/h4-5,8,11H,6-7,9-10H2,1-3H3,(H2,18,19,20)/t11-/m1/s1
InChIKeyHRGKPJOQKAZJKQ-LLVKDONJSA-N
MW361.40 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97171204) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID97171204
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Nametert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNc2nc3ccc([N+](=O)[O-])cc3[nH]2)C1
InChIInChI=1S/C17H23N5O4/c1-17(2,3)26-16(23)21-7-6-11(10-21)9-18-15-19-13-5-4-12(22(24)25)8-14(13)20-15/h4-5,8,11H,6-7,9-10H2,1-3H3,(H2,18,19,20)/t11-/m1/s1
InChIKeyHRGKPJOQKAZJKQ-LLVKDONJSA-N
XLogP3.14
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
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 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631132
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171211
tert-butyl (3R)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfonyl]pyrrolidine-1-carboxylate
CID 71629580
tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
CID 71301801
tert-butyl 4-[3-[(6-nitro-1H-benzimidazol-2-yl)oxy]propyl]piperidine-1-carboxylate
CID 71630032
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
CID 69066675
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97172273
tert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate
CID 160593175
tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 71630421
tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167617
tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031700
tert-butyl (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172855

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 97171204) is tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CNc2nc3ccc([N+](=O)[O-])cc3[nH]2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is HRGKPJOQKAZJKQ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-17(2,3)26-16(23)21-7-6-11(10-21)9-18-15-19-13-5-4-12(22(24)25)8-14(13)20-15/h4-5,8,11H,6-7,9-10H2,1-3H3,(H2,18,19,20)/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97171204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).