tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate

C17H26N4O4 — CID 97167307

IUPACtert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O4/c1-17(2,3)25-16(22)20-10-6-7-13(12-20)11-19(4)15-14(21(23)24)8-5-9-18-15/h5,8-9,13H,6-7,10-12H2,1-4H3/t13-/m0/s1
InChIKeyJMRAKXINAHSMNE-ZDUSSCGKSA-N
MW350.42 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 97167307) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
PubChem CID97167307
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Nametert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O4/c1-17(2,3)25-16(22)20-10-6-7-13(12-20)11-19(4)15-14(21(23)24)8-5-9-18-15/h5,8-9,13H,6-7,10-12H2,1-4H3/t13-/m0/s1
InChIKeyJMRAKXINAHSMNE-ZDUSSCGKSA-N
XLogP3.07
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.07
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 (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 86318245
tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646778
tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97171882
tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171290
tert-butyl (3S)-3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167251
tert-butyl (3R)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167272
tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167273
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167321
tert-butyl 3-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647595
tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97171452
tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
CID 97167291

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate (CID 97167307) is tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate is CN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ncccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is JMRAKXINAHSMNE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-17(2,3)25-16(22)20-10-6-7-13(12-20)11-19(4)15-14(21(23)24)8-5-9-18-15/h5,8-9,13H,6-7,10-12H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.07, 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-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97167307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).