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

C21H39NO3 — CID 143873865

IUPACtert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate;ethane
SMILESC=C/C(=C\C)C1(CCCOC)CCN(C(=O)OC(C)(C)C)CC1.CC
InChIInChI=1S/C19H33NO3.C2H6/c1-7-16(8-2)19(10-9-15-22-6)11-13-20(14-12-19)17(21)23-18(3,4)5;1-2/h7-8H,1,9-15H2,2-6H3;1-2H3/b16-8+;
InChIKeyOMRVUUCSQXZDTL-OHGISNTKSA-N
MW353.55 g/mol
LogP5.59
Rot. Bonds6

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

tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate;ethane (PubChem CID 143873865) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate;ethane
PubChem CID143873865
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Nametert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate;ethane
SMILESC=C/C(=C\C)C1(CCCOC)CCN(C(=O)OC(C)(C)C)CC1.CC
InChIInChI=1S/C19H33NO3.C2H6/c1-7-16(8-2)19(10-9-15-22-6)11-13-20(14-12-19)17(21)23-18(3,4)5;1-2/h7-8H,1,9-15H2,2-6H3;1-2H3/b16-8+;
InChIKeyOMRVUUCSQXZDTL-OHGISNTKSA-N
XLogP5.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.59
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;ethane?
The IUPAC name of tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate;ethane (CID 143873865) is tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate;ethane is C=C/C(=C\C)C1(CCCOC)CCN(C(=O)OC(C)(C)C)CC1.CC.
What is the InChIKey of tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate;ethane?
The InChIKey is OMRVUUCSQXZDTL-OHGISNTKSA-N. The full InChI is InChI=1S/C19H33NO3.C2H6/c1-7-16(8-2)19(10-9-15-22-6)11-13-20(14-12-19)17(21)23-18(3,4)5;1-2/h7-8H,1,9-15H2,2-6H3;1-2H3/b16-8+;.
What are the key properties of tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate;ethane?
tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate;ethane has a molecular weight of 353.55 g/mol, XLogP of 5.59, 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;ethane is sourced from PubChem (CID 143873865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).