tert-butyl 4-[2-(2-fluorocyclohepta-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate

C20H30FNO3 — CID 142816535

IUPACtert-butyl 4-[2-(2-fluorocyclohepta-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate
SMILESCC(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C1=C(F)C=CCCC1
InChIInChI=1S/C20H30FNO3/c1-14(16-8-6-5-7-9-17(16)21)18(23)15-10-12-22(13-11-15)19(24)25-20(2,3)4/h7,9,14-15H,5-6,8,10-13H2,1-4H3
InChIKeyLENQLLPXNJVAMB-UHFFFAOYSA-N
MW351.46 g/mol
LogP4.80
Rot. Bonds3

About tert-butyl 4-[2-(2-fluorocyclohepta-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate

tert-butyl 4-[2-(2-fluorocyclohepta-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate (PubChem CID 142816535) has the molecular formula C20H30FNO3 and a molecular weight of 351.46 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-fluorocyclohepta-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-fluorocyclohepta-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate
PubChem CID142816535
Molecular FormulaC20H30FNO3
Molecular Weight351.46 g/mol
Exact Mass351.22
IUPAC Nametert-butyl 4-[2-(2-fluorocyclohepta-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate
SMILESCC(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C1=C(F)C=CCCC1
InChIInChI=1S/C20H30FNO3/c1-14(16-8-6-5-7-9-17(16)21)18(23)15-10-12-22(13-11-15)19(24)25-20(2,3)4/h7,9,14-15H,5-6,8,10-13H2,1-4H3
InChIKeyLENQLLPXNJVAMB-UHFFFAOYSA-N
XLogP4.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-fluorocyclohepta-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-fluorocyclohepta-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate (CID 142816535) is tert-butyl 4-[2-(2-fluorocyclohepta-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-fluorocyclohepta-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-fluorocyclohepta-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate is CC(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C1=C(F)C=CCCC1.
What is the InChIKey of tert-butyl 4-[2-(2-fluorocyclohepta-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate?
The InChIKey is LENQLLPXNJVAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FNO3/c1-14(16-8-6-5-7-9-17(16)21)18(23)15-10-12-22(13-11-15)19(24)25-20(2,3)4/h7,9,14-15H,5-6,8,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(2-fluorocyclohepta-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(2-fluorocyclohepta-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate has a molecular weight of 351.46 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-fluorocyclohepta-1,3-dien-1-yl)propanoyl]piperidine-1-carboxylate is sourced from PubChem (CID 142816535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).