tert-butyl N-[1-[C-[(2E)-4-fluoropenta-2,4-dien-2-yl]-N-methylcarbonimidoyl]piperidin-4-yl]carbamate

C17H28FN3O2 — CID 121429866

IUPACtert-butyl N-[1-[C-[(2E)-4-fluoropenta-2,4-dien-2-yl]-N-methylcarbonimidoyl]piperidin-4-yl]carbamate
SMILESC=C(F)/C=C(C)/C(=N\C)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H28FN3O2/c1-12(11-13(2)18)15(19-6)21-9-7-14(8-10-21)20-16(22)23-17(3,4)5/h11,14H,2,7-10H2,1,3-6H3,(H,20,22)/b12-11+,19-15+
InChIKeyTWUQWAKLOLGHJW-IHFZGXTKSA-N
MW325.43 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl N-[1-[C-[(2E)-4-fluoropenta-2,4-dien-2-yl]-N-methylcarbonimidoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[C-[(2E)-4-fluoropenta-2,4-dien-2-yl]-N-methylcarbonimidoyl]piperidin-4-yl]carbamate (PubChem CID 121429866) has the molecular formula C17H28FN3O2 and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl N-[1-[C-[(2E)-4-fluoropenta-2,4-dien-2-yl]-N-methylcarbonimidoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[C-[(2E)-4-fluoropenta-2,4-dien-2-yl]-N-methylcarbonimidoyl]piperidin-4-yl]carbamate
PubChem CID121429866
Molecular FormulaC17H28FN3O2
Molecular Weight325.43 g/mol
Exact Mass325.22
IUPAC Nametert-butyl N-[1-[C-[(2E)-4-fluoropenta-2,4-dien-2-yl]-N-methylcarbonimidoyl]piperidin-4-yl]carbamate
SMILESC=C(F)/C=C(C)/C(=N\C)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H28FN3O2/c1-12(11-13(2)18)15(19-6)21-9-7-14(8-10-21)20-16(22)23-17(3,4)5/h11,14H,2,7-10H2,1,3-6H3,(H,20,22)/b12-11+,19-15+
InChIKeyTWUQWAKLOLGHJW-IHFZGXTKSA-N
XLogP3.43
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[C-[(2E)-4-fluoropenta-2,4-dien-2-yl]-N-methylcarbonimidoyl]piperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(N'-ethenyl-N-methylidenecarbamimidoyl)piperidin-4-yl]carbamate
CID 142456979
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
tert-butyl N-(1-acetylazepan-4-yl)carbamate
CID 123656997
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
tert-butyl N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]carbamate
CID 46318296
tert-butyl N-[1-(N-butylidene-N'-methylcarbamimidoyl)piperidin-4-yl]carbamate
CID 174043427
tert-butyl N-[1-(N'-methyl-N-prop-2-enylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729098
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
tert-butyl N-[3-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]carbamate
CID 103759512
tert-butyl N-(1-methylpiperidin-4-yl)carbamate;ethane
CID 142994161
tert-butyl N-(1-butanoylpiperidin-4-yl)carbamate
CID 52622771
tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate
CID 124703982

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[C-[(2E)-4-fluoropenta-2,4-dien-2-yl]-N-methylcarbonimidoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[C-[(2E)-4-fluoropenta-2,4-dien-2-yl]-N-methylcarbonimidoyl]piperidin-4-yl]carbamate (CID 121429866) is tert-butyl N-[1-[C-[(2E)-4-fluoropenta-2,4-dien-2-yl]-N-methylcarbonimidoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[C-[(2E)-4-fluoropenta-2,4-dien-2-yl]-N-methylcarbonimidoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[C-[(2E)-4-fluoropenta-2,4-dien-2-yl]-N-methylcarbonimidoyl]piperidin-4-yl]carbamate is C=C(F)/C=C(C)/C(=N\C)N1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[C-[(2E)-4-fluoropenta-2,4-dien-2-yl]-N-methylcarbonimidoyl]piperidin-4-yl]carbamate?
The InChIKey is TWUQWAKLOLGHJW-IHFZGXTKSA-N. The full InChI is InChI=1S/C17H28FN3O2/c1-12(11-13(2)18)15(19-6)21-9-7-14(8-10-21)20-16(22)23-17(3,4)5/h11,14H,2,7-10H2,1,3-6H3,(H,20,22)/b12-11+,19-15+.
What are the key properties of tert-butyl N-[1-[C-[(2E)-4-fluoropenta-2,4-dien-2-yl]-N-methylcarbonimidoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[C-[(2E)-4-fluoropenta-2,4-dien-2-yl]-N-methylcarbonimidoyl]piperidin-4-yl]carbamate has a molecular weight of 325.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[C-[(2E)-4-fluoropenta-2,4-dien-2-yl]-N-methylcarbonimidoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 121429866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).