tert-butyl (2S,4S)-4-heptoxy-2-[(3Z)-penta-1,3-dien-2-yl]piperidine-1-carboxylate

C22H39NO3 — CID 164586391

IUPACtert-butyl (2S,4S)-4-heptoxy-2-[(3Z)-penta-1,3-dien-2-yl]piperidine-1-carboxylate
SMILESC=C(/C=C\C)[C@@H]1C[C@@H](OCCCCCCC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO3/c1-7-9-10-11-12-16-25-19-14-15-23(21(24)26-22(4,5)6)20(17-19)18(3)13-8-2/h8,13,19-20H,3,7,9-12,14-17H2,1-2,4-6H3/b13-8-/t19-,20-/m0/s1
InChIKeyLXFFTJNZMRVGMC-LMEYLOCPSA-N
MW365.56 g/mol
LogP5.87
Rot. Bonds9

About tert-butyl (2S,4S)-4-heptoxy-2-[(3Z)-penta-1,3-dien-2-yl]piperidine-1-carboxylate

tert-butyl (2S,4S)-4-heptoxy-2-[(3Z)-penta-1,3-dien-2-yl]piperidine-1-carboxylate (PubChem CID 164586391) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-heptoxy-2-[(3Z)-penta-1,3-dien-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-heptoxy-2-[(3Z)-penta-1,3-dien-2-yl]piperidine-1-carboxylate
PubChem CID164586391
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Nametert-butyl (2S,4S)-4-heptoxy-2-[(3Z)-penta-1,3-dien-2-yl]piperidine-1-carboxylate
SMILESC=C(/C=C\C)[C@@H]1C[C@@H](OCCCCCCC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO3/c1-7-9-10-11-12-16-25-19-14-15-23(21(24)26-22(4,5)6)20(17-19)18(3)13-8-2/h8,13,19-20H,3,7,9-12,14-17H2,1-2,4-6H3/b13-8-/t19-,20-/m0/s1
InChIKeyLXFFTJNZMRVGMC-LMEYLOCPSA-N
XLogP5.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.87
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 (2S,4S)-4-heptoxy-2-[(3Z)-penta-1,3-dien-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-heptoxy-2-[(3Z)-penta-1,3-dien-2-yl]piperidine-1-carboxylate (CID 164586391) is tert-butyl (2S,4S)-4-heptoxy-2-[(3Z)-penta-1,3-dien-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-heptoxy-2-[(3Z)-penta-1,3-dien-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-heptoxy-2-[(3Z)-penta-1,3-dien-2-yl]piperidine-1-carboxylate is C=C(/C=C\C)[C@@H]1C[C@@H](OCCCCCCC)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-heptoxy-2-[(3Z)-penta-1,3-dien-2-yl]piperidine-1-carboxylate?
The InChIKey is LXFFTJNZMRVGMC-LMEYLOCPSA-N. The full InChI is InChI=1S/C22H39NO3/c1-7-9-10-11-12-16-25-19-14-15-23(21(24)26-22(4,5)6)20(17-19)18(3)13-8-2/h8,13,19-20H,3,7,9-12,14-17H2,1-2,4-6H3/b13-8-/t19-,20-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-heptoxy-2-[(3Z)-penta-1,3-dien-2-yl]piperidine-1-carboxylate?
tert-butyl (2S,4S)-4-heptoxy-2-[(3Z)-penta-1,3-dien-2-yl]piperidine-1-carboxylate has a molecular weight of 365.56 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-heptoxy-2-[(3Z)-penta-1,3-dien-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164586391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).