tert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate

C17H27FN2O2 — CID 91127963

IUPACtert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate
SMILESC=CC=C(C=C)CNC1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C17H27FN2O2/c1-6-8-13(7-2)11-19-15-9-10-20(12-14(15)18)16(21)22-17(3,4)5/h6-8,14-15,19H,1-2,9-12H2,3-5H3
InChIKeyMNAFPCJXKOPACR-UHFFFAOYSA-N
MW310.41 g/mol
LogP3.22
Rot. Bonds5

About tert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate

tert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate (PubChem CID 91127963) has the molecular formula C17H27FN2O2 and a molecular weight of 310.41 g/mol. Its IUPAC name is tert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate
PubChem CID91127963
Molecular FormulaC17H27FN2O2
Molecular Weight310.41 g/mol
Exact Mass310.21
IUPAC Nametert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate
SMILESC=CC=C(C=C)CNC1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C17H27FN2O2/c1-6-8-13(7-2)11-19-15-9-10-20(12-14(15)18)16(21)22-17(3,4)5/h6-8,14-15,19H,1-2,9-12H2,3-5H3
InChIKeyMNAFPCJXKOPACR-UHFFFAOYSA-N
XLogP3.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-[1-fluoro-2-(propan-2-ylamino)ethylidene]piperidine-1-carboxylate
CID 59342450
tert-butyl N-[1-(3-fluorohexa-2,4-dien-2-yl)piperidin-3-yl]carbamate
CID 123687869
Tert-butyl 4-(2-methylpenta-2,4-dienylamino)-3-(trifluoromethyl)piperidine-1-carboxylate
CID 124009626
tert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate
CID 130308313
tert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate
CID 137467748
tert-butyl N-[1-[(2E,4Z)-3-cyano-5-fluorohepta-2,4-dien-4-yl]piperidin-4-yl]carbamate
CID 142349654
Tert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate
CID 143382599
tert-butyl N-[(3R)-1-[(3Z,5Z)-2-amino-4-fluorohepta-1,3,5-trien-3-yl]piperidin-3-yl]carbamate
CID 144287800
tert-butyl N-[1-[(3E,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate
CID 163579055
tert-butyl (3R)-3-[(2Z,4E)-4-fluorohepta-2,4-dienyl]piperazine-1-carboxylate
CID 164068186
tert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate
CID 164939496
tert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate
CID 166965590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate (CID 91127963) is tert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate is C=CC=C(C=C)CNC1CCN(C(=O)OC(C)(C)C)CC1F.
What is the InChIKey of tert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate?
The InChIKey is MNAFPCJXKOPACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O2/c1-6-8-13(7-2)11-19-15-9-10-20(12-14(15)18)16(21)22-17(3,4)5/h6-8,14-15,19H,1-2,9-12H2,3-5H3.
What are the key properties of tert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate has a molecular weight of 310.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 91127963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).