tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate

C17H22N4O4 — CID 164530093

IUPACtert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2cc(C#N)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-16(22)19-13-5-4-8-20(11-13)15-9-12(10-18)6-7-14(15)21(23)24/h6-7,9,13H,4-5,8,11H2,1-3H3,(H,19,22)
InChIKeyVNPHGLJEVWLXOK-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate

tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate (PubChem CID 164530093) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate
PubChem CID164530093
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Nametert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2cc(C#N)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-16(22)19-13-5-4-8-20(11-13)15-9-12(10-18)6-7-14(15)21(23)24/h6-7,9,13H,4-5,8,11H2,1-3H3,(H,19,22)
InChIKeyVNPHGLJEVWLXOK-UHFFFAOYSA-N
XLogP2.96
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.96
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 N-[1-(5-cyano-2-nitrophenyl)piperidin-4-yl]carbamate
CID 133328190
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile
CID 112694726
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 100611829
tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
CID 86673552
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[(3R)-1-[2-(4-cyanophenyl)indolizin-8-yl]piperidin-3-yl]carbamate
CID 174361144
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 67460423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate (CID 164530093) is tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(c2cc(C#N)ccc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate?
The InChIKey is VNPHGLJEVWLXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-17(2,3)25-16(22)19-13-5-4-8-20(11-13)15-9-12(10-18)6-7-14(15)21(23)24/h6-7,9,13H,4-5,8,11H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate?
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate has a molecular weight of 346.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 164530093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).