tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate

C19H26N2O3 — CID 166513835

IUPACtert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate
SMILESCc1ccc(C#N)c(OCC2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C19H26N2O3/c1-14-7-8-16(11-20)17(10-14)23-13-15-6-5-9-21(12-15)18(22)24-19(2,3)4/h7-8,10,15H,5-6,9,12-13H2,1-4H3
InChIKeyWFJWWXFBGWQWDA-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate

tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate (PubChem CID 166513835) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate
PubChem CID166513835
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate
SMILESCc1ccc(C#N)c(OCC2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C19H26N2O3/c1-14-7-8-16(11-20)17(10-14)23-13-15-6-5-9-21(12-15)18(22)24-19(2,3)4/h7-8,10,15H,5-6,9,12-13H2,1-4H3
InChIKeyWFJWWXFBGWQWDA-UHFFFAOYSA-N
XLogP3.89
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86317858
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid
CID 68534159
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 118284892
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 95731970
tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate
CID 155887415
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
tert-butyl 3-[[4-(hydroxymethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 155887414

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate (CID 166513835) is tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate is Cc1ccc(C#N)c(OCC2CCCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is WFJWWXFBGWQWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-14-7-8-16(11-20)17(10-14)23-13-15-6-5-9-21(12-15)18(22)24-19(2,3)4/h7-8,10,15H,5-6,9,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166513835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).