tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate

C21H29NO3 — CID 19022859

IUPACtert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate
SMILESCC(OCC#Cc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H29NO3/c1-17(24-16-8-11-18-9-6-5-7-10-18)19-12-14-22(15-13-19)20(23)25-21(2,3)4/h5-7,9-10,17,19H,12-16H2,1-4H3
InChIKeyXFKKLIBVSUGESC-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.09
Rot. Bonds3

About tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate

tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate (PubChem CID 19022859) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate
PubChem CID19022859
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Nametert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate
SMILESCC(OCC#Cc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H29NO3/c1-17(24-16-8-11-18-9-6-5-7-10-18)19-12-14-22(15-13-19)20(23)25-21(2,3)4/h5-7,9-10,17,19H,12-16H2,1-4H3
InChIKeyXFKKLIBVSUGESC-UHFFFAOYSA-N
XLogP4.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.09
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 4-[1-[(Z)-3-phenylprop-2-enoxy]ethyl]piperidine-1-carboxylate
CID 70052022
tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate
CID 67373009
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate
CID 86788412
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-(1-methoxyethyl)piperidine-1-carboxylate;propane
CID 155573661
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 10685859
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
2-(benzylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 134231640
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
tert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate
CID 124889372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate (CID 19022859) is tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate is CC(OCC#Cc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate?
The InChIKey is XFKKLIBVSUGESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-17(24-16-8-11-18-9-6-5-7-10-18)19-12-14-22(15-13-19)20(23)25-21(2,3)4/h5-7,9-10,17,19H,12-16H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 19022859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).