tert-butyl 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate

C18H29F2NO3 — CID 138516490

IUPACtert-butyl 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate
SMILESC=C(F)/C=C(\CC)COCC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29F2NO3/c1-6-15(11-14(2)19)12-23-13-18(20)7-9-21(10-8-18)16(22)24-17(3,4)5/h11H,2,6-10,12-13H2,1,3-5H3/b15-11+
InChIKeyMXEKCRQDBYXOSQ-RVDMUPIBSA-N
MW345.43 g/mol
LogP4.56
Rot. Bonds6

About tert-butyl 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 138516490) has the molecular formula C18H29F2NO3 and a molecular weight of 345.43 g/mol. Its IUPAC name is tert-butyl 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID138516490
Molecular FormulaC18H29F2NO3
Molecular Weight345.43 g/mol
Exact Mass345.21
IUPAC Nametert-butyl 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate
SMILESC=C(F)/C=C(\CC)COCC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29F2NO3/c1-6-15(11-14(2)19)12-23-13-18(20)7-9-21(10-8-18)16(22)24-17(3,4)5/h11H,2,6-10,12-13H2,1,3-5H3/b15-11+
InChIKeyMXEKCRQDBYXOSQ-RVDMUPIBSA-N
XLogP4.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate (CID 138516490) is tert-butyl 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate is C=C(F)/C=C(\CC)COCC1(F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is MXEKCRQDBYXOSQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H29F2NO3/c1-6-15(11-14(2)19)12-23-13-18(20)7-9-21(10-8-18)16(22)24-17(3,4)5/h11H,2,6-10,12-13H2,1,3-5H3/b15-11+.
What are the key properties of tert-butyl 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 345.43 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 138516490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).