tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate

C20H23FN2O4 — CID 91098321

IUPACtert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=C(F)CN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C20H23FN2O4/c1-20(2,3)27-19(26)22-10-6-7-13(11-22)16(21)12-23-17(24)14-8-4-5-9-15(14)18(23)25/h4-5,8-9H,6-7,10-12H2,1-3H3
InChIKeyYYTNNDBZLXRBFO-UHFFFAOYSA-N
MW374.41 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate

tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate (PubChem CID 91098321) has the molecular formula C20H23FN2O4 and a molecular weight of 374.41 g/mol. Its IUPAC name is tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate
PubChem CID91098321
Molecular FormulaC20H23FN2O4
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Nametert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=C(F)CN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C20H23FN2O4/c1-20(2,3)27-19(26)22-10-6-7-13(11-22)16(21)12-23-17(24)14-8-4-5-9-15(14)18(23)25/h4-5,8-9H,6-7,10-12H2,1-3H3
InChIKeyYYTNNDBZLXRBFO-UHFFFAOYSA-N
XLogP3.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,6E)-6-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]-2-methyl-1,4-oxazepane-4-carboxylate
CID 68799136
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
tert-butyl N-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543113
tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
CID 142948980
tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 164850876
tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate
CID 171081497
tert-butyl (3Z)-3-(1-ethoxy-1-oxopropan-2-ylidene)piperidine-1-carboxylate
CID 59342422
tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate
CID 139343824

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate (CID 91098321) is tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(=C(F)CN2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate?
The InChIKey is YYTNNDBZLXRBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4/c1-20(2,3)27-19(26)22-10-6-7-13(11-22)16(21)12-23-17(24)14-8-4-5-9-15(14)18(23)25/h4-5,8-9H,6-7,10-12H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate?
tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate has a molecular weight of 374.41 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate is sourced from PubChem (CID 91098321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).