tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate

C19H25NO3 — CID 155887415

IUPACtert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate
SMILESC#Cc1ccc(OCC2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H25NO3/c1-5-15-8-10-17(11-9-15)22-14-16-7-6-12-20(13-16)18(21)23-19(2,3)4/h1,8-11,16H,6-7,12-14H2,2-4H3
InChIKeyKJDJTSBBDIMIAQ-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate

tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate (PubChem CID 155887415) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate
PubChem CID155887415
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nametert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate
SMILESC#Cc1ccc(OCC2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H25NO3/c1-5-15-8-10-17(11-9-15)22-14-16-7-6-12-20(13-16)18(21)23-19(2,3)4/h1,8-11,16H,6-7,12-14H2,2-4H3
InChIKeyKJDJTSBBDIMIAQ-UHFFFAOYSA-N
XLogP3.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[[4-(hydroxymethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 155887414
tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 155373878
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 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid
CID 68534159
tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86317858
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386
tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate
CID 166513835
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 95731970

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate (CID 155887415) is tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate is C#Cc1ccc(OCC2CCCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is KJDJTSBBDIMIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-5-15-8-10-17(11-9-15)22-14-16-7-6-12-20(13-16)18(21)23-19(2,3)4/h1,8-11,16H,6-7,12-14H2,2-4H3.
What are the key properties of tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155887415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).