tert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate

C18H27F2NO2 — CID 156749688

IUPACtert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate
SMILESC=C/C=C(\C=C/C)CC1N(C(=O)OC(C)(C)C)CCCC1(F)F
InChIInChI=1S/C18H27F2NO2/c1-6-9-14(10-7-2)13-15-18(19,20)11-8-12-21(15)16(22)23-17(3,4)5/h6-7,9-10,15H,1,8,11-13H2,2-5H3/b10-7-,14-9+
InChIKeyGZLITZHEUDAVBU-WUQVPHFESA-N
MW327.42 g/mol
LogP5.10
Rot. Bonds4

About tert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate

tert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate (PubChem CID 156749688) has the molecular formula C18H27F2NO2 and a molecular weight of 327.42 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate
PubChem CID156749688
Molecular FormulaC18H27F2NO2
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Nametert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate
SMILESC=C/C=C(\C=C/C)CC1N(C(=O)OC(C)(C)C)CCCC1(F)F
InChIInChI=1S/C18H27F2NO2/c1-6-9-14(10-7-2)13-15-18(19,20)11-8-12-21(15)16(22)23-17(3,4)5/h6-7,9-10,15H,1,8,11-13H2,2-5H3/b10-7-,14-9+
InChIKeyGZLITZHEUDAVBU-WUQVPHFESA-N
XLogP5.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.42
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate (CID 156749688) is tert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate is C=C/C=C(\C=C/C)CC1N(C(=O)OC(C)(C)C)CCCC1(F)F.
What is the InChIKey of tert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate?
The InChIKey is GZLITZHEUDAVBU-WUQVPHFESA-N. The full InChI is InChI=1S/C18H27F2NO2/c1-6-9-14(10-7-2)13-15-18(19,20)11-8-12-21(15)16(22)23-17(3,4)5/h6-7,9-10,15H,1,8,11-13H2,2-5H3/b10-7-,14-9+.
What are the key properties of tert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate is sourced from PubChem (CID 156749688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).