tert-butyl 4-[2-cyano-4-[2-methyl-1-(methylideneamino)prop-1-enyl]phenoxy]-3-fluoropiperidine-1-carboxylate

C22H28FN3O3 — CID 142561858

IUPACtert-butyl 4-[2-cyano-4-[2-methyl-1-(methylideneamino)prop-1-enyl]phenoxy]-3-fluoropiperidine-1-carboxylate
SMILESC=NC(=C(C)C)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2F)c(C#N)c1
InChIInChI=1S/C22H28FN3O3/c1-14(2)20(25-6)15-7-8-18(16(11-15)12-24)28-19-9-10-26(13-17(19)23)21(27)29-22(3,4)5/h7-8,11,17,19H,6,9-10,13H2,1-5H3
InChIKeyZUUJNJPZOMFDTM-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl 4-[2-cyano-4-[2-methyl-1-(methylideneamino)prop-1-enyl]phenoxy]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[2-cyano-4-[2-methyl-1-(methylideneamino)prop-1-enyl]phenoxy]-3-fluoropiperidine-1-carboxylate (PubChem CID 142561858) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[2-methyl-1-(methylideneamino)prop-1-enyl]phenoxy]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-[2-methyl-1-(methylideneamino)prop-1-enyl]phenoxy]-3-fluoropiperidine-1-carboxylate
PubChem CID142561858
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Nametert-butyl 4-[2-cyano-4-[2-methyl-1-(methylideneamino)prop-1-enyl]phenoxy]-3-fluoropiperidine-1-carboxylate
SMILESC=NC(=C(C)C)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2F)c(C#N)c1
InChIInChI=1S/C22H28FN3O3/c1-14(2)20(25-6)15-7-8-18(16(11-15)12-24)28-19-9-10-26(13-17(19)23)21(27)29-22(3,4)5/h7-8,11,17,19H,6,9-10,13H2,1-5H3
InChIKeyZUUJNJPZOMFDTM-UHFFFAOYSA-N
XLogP4.74
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[2-(trifluoromethyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 140792799
tert-butyl (3S,4S)-4-(4-amino-2-chlorophenoxy)-3-fluoropiperidine-1-carboxylate
CID 86704517
tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 138514452
tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 138576582
tert-butyl 4-(4-aminophenoxy)-3-fluoropiperidine-1-carboxylate
CID 142395386
tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 118981314
tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 121249117
tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate
CID 156538377
tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate
CID 178170937
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride
CID 121249110
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131747058

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-[2-methyl-1-(methylideneamino)prop-1-enyl]phenoxy]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-4-[2-methyl-1-(methylideneamino)prop-1-enyl]phenoxy]-3-fluoropiperidine-1-carboxylate (CID 142561858) is tert-butyl 4-[2-cyano-4-[2-methyl-1-(methylideneamino)prop-1-enyl]phenoxy]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-[2-methyl-1-(methylideneamino)prop-1-enyl]phenoxy]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-4-[2-methyl-1-(methylideneamino)prop-1-enyl]phenoxy]-3-fluoropiperidine-1-carboxylate is C=NC(=C(C)C)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2F)c(C#N)c1.
What is the InChIKey of tert-butyl 4-[2-cyano-4-[2-methyl-1-(methylideneamino)prop-1-enyl]phenoxy]-3-fluoropiperidine-1-carboxylate?
The InChIKey is ZUUJNJPZOMFDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-14(2)20(25-6)15-7-8-18(16(11-15)12-24)28-19-9-10-26(13-17(19)23)21(27)29-22(3,4)5/h7-8,11,17,19H,6,9-10,13H2,1-5H3.
What are the key properties of tert-butyl 4-[2-cyano-4-[2-methyl-1-(methylideneamino)prop-1-enyl]phenoxy]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[2-cyano-4-[2-methyl-1-(methylideneamino)prop-1-enyl]phenoxy]-3-fluoropiperidine-1-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-[2-methyl-1-(methylideneamino)prop-1-enyl]phenoxy]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 142561858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).