tert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate

C18H24N2O3 — CID 178156523

IUPACtert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)/C=C/c2ccncc2)C1
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)20-12-4-5-15(13-20)16(21)7-6-14-8-10-19-11-9-14/h6-11,15H,4-5,12-13H2,1-3H3/b7-6+
InChIKeyLVHMNELYFSHFKK-VOTSOKGWSA-N
MW316.40 g/mol
LogP3.31
Rot. Bonds3

About tert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate

tert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate (PubChem CID 178156523) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate
PubChem CID178156523
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)/C=C/c2ccncc2)C1
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)20-12-4-5-15(13-20)16(21)7-6-14-8-10-19-11-9-14/h6-11,15H,4-5,12-13H2,1-3H3/b7-6+
InChIKeyLVHMNELYFSHFKK-VOTSOKGWSA-N
XLogP3.31
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl (3R)-3-oxaldehydoylpiperidine-1-carboxylate
CID 171085627
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate
CID 175146668
tert-butyl 4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67067068
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl (3R)-3-(pyridine-3-carbonyl)piperidine-1-carboxylate
CID 16671359
tert-butyl 4-(3-pyridin-4-ylprop-2-enyl)piperidine-1-carboxylate
CID 66673725
tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172498
tert-butyl 3-(pyridin-4-ylsulfanylmethyl)piperidine-1-carboxylate
CID 71302837
tert-butyl (3R)-3-[(4-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 41083455
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate (CID 178156523) is tert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)/C=C/c2ccncc2)C1.
What is the InChIKey of tert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate?
The InChIKey is LVHMNELYFSHFKK-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)20-12-4-5-15(13-20)16(21)7-6-14-8-10-19-11-9-14/h6-11,15H,4-5,12-13H2,1-3H3/b7-6+.
What are the key properties of tert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate?
tert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate is sourced from PubChem (CID 178156523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).