tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate

C16H23N3O5 — CID 97173566

IUPACtert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1COc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C16H23N3O5/c1-16(2,3)24-15(20)18-9-5-4-6-13(18)11-23-14-8-7-12(10-17-14)19(21)22/h7-8,10,13H,4-6,9,11H2,1-3H3/t13-/m0/s1
InChIKeyCJTGAACZXRQJFL-ZDUSSCGKSA-N
MW337.38 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate (PubChem CID 97173566) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
PubChem CID97173566
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Nametert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1COc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C16H23N3O5/c1-16(2,3)24-15(20)18-9-5-4-6-13(18)11-23-14-8-7-12(10-17-14)19(21)22/h7-8,10,13H,4-6,9,11H2,1-3H3/t13-/m0/s1
InChIKeyCJTGAACZXRQJFL-ZDUSSCGKSA-N
XLogP3.16
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.16
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 (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172835
tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97173308
tert-butyl 2-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 71631757
tert-butyl (2R)-2-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173757
tert-butyl (2S)-2-[(5-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172833
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-nitrophenoxy)methyl]pyrrolidine-1-carboxylate
CID 162029608
tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate
CID 146225322
tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173584
tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)oxymethyl]piperidine-1-carboxylate
CID 95731974
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756
tert-butyl (2R)-2-[[5-[hydroxy(phenyl)methyl]-2-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 68998657
tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 86614206

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate (CID 97173566) is tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1COc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is CJTGAACZXRQJFL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-16(2,3)24-15(20)18-9-5-4-6-13(18)11-23-14-8-7-12(10-17-14)19(21)22/h7-8,10,13H,4-6,9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).