tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate

C18H24N4O4 — CID 133397105

IUPACtert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCN1c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N4O4/c1-18(2,3)26-17(23)20-12-14-6-4-5-9-21(14)15-8-7-13(11-19)10-16(15)22(24)25/h7-8,10,14H,4-6,9,12H2,1-3H3,(H,20,23)
InChIKeyYSVWHZNLCMRYRQ-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate

tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate (PubChem CID 133397105) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate
PubChem CID133397105
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Nametert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCN1c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N4O4/c1-18(2,3)26-17(23)20-12-14-6-4-5-9-21(14)15-8-7-13(11-19)10-16(15)22(24)25/h7-8,10,14H,4-6,9,12H2,1-3H3,(H,20,23)
InChIKeyYSVWHZNLCMRYRQ-UHFFFAOYSA-N
XLogP3.35
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.35
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-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate
CID 133397149
2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 61009301
tert-butyl N-[[(2S)-1-(4-cyano-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174201
tert-butyl N-[[(2S)-1-(5-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174193
tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174207
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 60602632
tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 97174530
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-4-yl]carbamate
CID 133328190
3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
CID 116636869
1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 63253560

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate (CID 133397105) is tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCCN1c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate?
The InChIKey is YSVWHZNLCMRYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-18(2,3)26-17(23)20-12-14-6-4-5-9-21(14)15-8-7-13(11-19)10-16(15)22(24)25/h7-8,10,14H,4-6,9,12H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate has a molecular weight of 360.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 133397105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).