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

C16H24N4O4 — CID 86318245

IUPACtert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNc2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H24N4O4/c1-16(2,3)24-15(21)19-9-5-6-12(11-19)10-18-14-13(20(22)23)7-4-8-17-14/h4,7-8,12H,5-6,9-11H2,1-3H3,(H,17,18)/t12-/m1/s1
InChIKeyFYFGZUVLTYKKPO-GFCCVEGCSA-N
MW336.39 g/mol
LogP3.05
Rot. Bonds4

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

tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 86318245) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
PubChem CID86318245
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Nametert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNc2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H24N4O4/c1-16(2,3)24-15(21)19-9-5-6-12(11-19)10-18-14-13(20(22)23)7-4-8-17-14/h4,7-8,12H,5-6,9-11H2,1-3H3,(H,17,18)/t12-/m1/s1
InChIKeyFYFGZUVLTYKKPO-GFCCVEGCSA-N
XLogP3.05
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.05
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 3-[[(3-hydroxy-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71631128
tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 97167307
tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate
CID 60621875
tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99857975
tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171290
tert-butyl 3-[(3-fluoro-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113337644
tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113343346
tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 134248212
tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97171882
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
tert-butyl (3R)-3-[(1H-imidazo[4,5-b]pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 97172312
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate (CID 86318245) is tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CNc2ncccc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is FYFGZUVLTYKKPO-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-16(2,3)24-15(21)19-9-5-6-12(11-19)10-18-14-13(20(22)23)7-4-8-17-14/h4,7-8,12H,5-6,9-11H2,1-3H3,(H,17,18)/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86318245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).