tert-butyl 4-[[2-nitro-5-(oxolan-3-yloxy)-3-pyridinyl]amino]piperidine-1-carboxylate

C19H28N4O6 — CID 172563814

IUPACtert-butyl 4-[[2-nitro-5-(oxolan-3-yloxy)-3-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(OC3CCOC3)cnc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O6/c1-19(2,3)29-18(24)22-7-4-13(5-8-22)21-16-10-15(11-20-17(16)23(25)26)28-14-6-9-27-12-14/h10-11,13-14,21H,4-9,12H2,1-3H3
InChIKeyZVGLHBPEGYFTBT-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.97
Rot. Bonds5

About tert-butyl 4-[[2-nitro-5-(oxolan-3-yloxy)-3-pyridinyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-nitro-5-(oxolan-3-yloxy)-3-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 172563814) has the molecular formula C19H28N4O6 and a molecular weight of 408.46 g/mol. Its IUPAC name is tert-butyl 4-[[2-nitro-5-(oxolan-3-yloxy)-3-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-nitro-5-(oxolan-3-yloxy)-3-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID172563814
Molecular FormulaC19H28N4O6
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Nametert-butyl 4-[[2-nitro-5-(oxolan-3-yloxy)-3-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(OC3CCOC3)cnc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O6/c1-19(2,3)29-18(24)22-7-4-13(5-8-22)21-16-10-15(11-20-17(16)23(25)26)28-14-6-9-27-12-14/h10-11,13-14,21H,4-9,12H2,1-3H3
InChIKeyZVGLHBPEGYFTBT-UHFFFAOYSA-N
XLogP2.97
TPSA116.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
CID 71055097
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 68897720
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 67130835
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 163220289

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-nitro-5-(oxolan-3-yloxy)-3-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-nitro-5-(oxolan-3-yloxy)-3-pyridinyl]amino]piperidine-1-carboxylate (CID 172563814) is tert-butyl 4-[[2-nitro-5-(oxolan-3-yloxy)-3-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-nitro-5-(oxolan-3-yloxy)-3-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-nitro-5-(oxolan-3-yloxy)-3-pyridinyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(OC3CCOC3)cnc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[[2-nitro-5-(oxolan-3-yloxy)-3-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is ZVGLHBPEGYFTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6/c1-19(2,3)29-18(24)22-7-4-13(5-8-22)21-16-10-15(11-20-17(16)23(25)26)28-14-6-9-27-12-14/h10-11,13-14,21H,4-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-nitro-5-(oxolan-3-yloxy)-3-pyridinyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-nitro-5-(oxolan-3-yloxy)-3-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-nitro-5-(oxolan-3-yloxy)-3-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 172563814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).