tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate

C18H23N3O5 — CID 86714300

IUPACtert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1COc1cccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C18H23N3O5/c1-18(2,3)26-17(22)20-10-5-4-7-13(20)12-25-16-9-6-8-15(21(23)24)14(16)11-19/h6,8-9,13H,4-5,7,10,12H2,1-3H3
InChIKeyQYEYUUBWVHGQDI-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate

tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate (PubChem CID 86714300) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
PubChem CID86714300
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Nametert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1COc1cccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C18H23N3O5/c1-18(2,3)26-17(22)20-10-5-4-7-13(20)12-25-16-9-6-8-15(21(23)24)14(16)11-19/h6,8-9,13H,4-5,7,10,12H2,1-3H3
InChIKeyQYEYUUBWVHGQDI-UHFFFAOYSA-N
XLogP3.63
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.63
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

2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile
CID 90039462
tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate
CID 86714286
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173566
tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173574
tert-butyl 2-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 156862698
tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 86614206
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172835
tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86329754
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-nitrophenoxy)methyl]pyrrolidine-1-carboxylate
CID 162029608
tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173584
tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate
CID 146225322
tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 175351411

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate (CID 86714300) is tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1COc1cccc([N+](=O)[O-])c1C#N.
What is the InChIKey of tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is QYEYUUBWVHGQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-18(2,3)26-17(22)20-10-5-4-7-13(20)12-25-16-9-6-8-15(21(23)24)14(16)11-19/h6,8-9,13H,4-5,7,10,12H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate?
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86714300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).