tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate

C19H33NO3 — CID 143873866

IUPACtert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate
SMILESC=C/C(=C\C)C1(CCCOC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H33NO3/c1-7-16(8-2)19(10-9-15-22-6)11-13-20(14-12-19)17(21)23-18(3,4)5/h7-8H,1,9-15H2,2-6H3/b16-8+
InChIKeyFKQDUIGHRLJIOG-LZYBPNLTSA-N
MW323.48 g/mol
LogP4.56
Rot. Bonds6

About tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate

tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate (PubChem CID 143873866) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate
PubChem CID143873866
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Nametert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate
SMILESC=C/C(=C\C)C1(CCCOC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H33NO3/c1-7-16(8-2)19(10-9-15-22-6)11-13-20(14-12-19)17(21)23-18(3,4)5/h7-8H,1,9-15H2,2-6H3/b16-8+
InChIKeyFKQDUIGHRLJIOG-LZYBPNLTSA-N
XLogP4.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate (CID 143873866) is tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate is C=C/C(=C\C)C1(CCCOC)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate?
The InChIKey is FKQDUIGHRLJIOG-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H33NO3/c1-7-16(8-2)19(10-9-15-22-6)11-13-20(14-12-19)17(21)23-18(3,4)5/h7-8H,1,9-15H2,2-6H3/b16-8+.
What are the key properties of tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate?
tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate has a molecular weight of 323.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 143873866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).