tert-butyl (3R,4S)-3-(hydroxymethyl)-4-[(3Z,5E)-6-methoxyhepta-1,3,5-trien-2-yl]piperidine-1-carboxylate

C19H31NO4 — CID 130271499

IUPACtert-butyl (3R,4S)-3-(hydroxymethyl)-4-[(3Z,5E)-6-methoxyhepta-1,3,5-trien-2-yl]piperidine-1-carboxylate
SMILESC=C(/C=C\C=C(/C)OC)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO
InChIInChI=1S/C19H31NO4/c1-14(8-7-9-15(2)23-6)17-10-11-20(12-16(17)13-21)18(22)24-19(3,4)5/h7-9,16-17,21H,1,10-13H2,2-6H3/b8-7-,15-9+/t16-,17-/m1/s1
InChIKeyQWFNNLLLHFEVKK-IBTIOBPMSA-N
MW337.46 g/mol
LogP3.51
Rot. Bonds5

About tert-butyl (3R,4S)-3-(hydroxymethyl)-4-[(3Z,5E)-6-methoxyhepta-1,3,5-trien-2-yl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-(hydroxymethyl)-4-[(3Z,5E)-6-methoxyhepta-1,3,5-trien-2-yl]piperidine-1-carboxylate (PubChem CID 130271499) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(hydroxymethyl)-4-[(3Z,5E)-6-methoxyhepta-1,3,5-trien-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-(hydroxymethyl)-4-[(3Z,5E)-6-methoxyhepta-1,3,5-trien-2-yl]piperidine-1-carboxylate
PubChem CID130271499
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Nametert-butyl (3R,4S)-3-(hydroxymethyl)-4-[(3Z,5E)-6-methoxyhepta-1,3,5-trien-2-yl]piperidine-1-carboxylate
SMILESC=C(/C=C\C=C(/C)OC)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO
InChIInChI=1S/C19H31NO4/c1-14(8-7-9-15(2)23-6)17-10-11-20(12-16(17)13-21)18(22)24-19(3,4)5/h7-9,16-17,21H,1,10-13H2,2-6H3/b8-7-,15-9+/t16-,17-/m1/s1
InChIKeyQWFNNLLLHFEVKK-IBTIOBPMSA-N
XLogP3.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-(hydroxymethyl)-4-[(3Z,5E)-6-methoxyhepta-1,3,5-trien-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-(hydroxymethyl)-4-[(3Z,5E)-6-methoxyhepta-1,3,5-trien-2-yl]piperidine-1-carboxylate (CID 130271499) is tert-butyl (3R,4S)-3-(hydroxymethyl)-4-[(3Z,5E)-6-methoxyhepta-1,3,5-trien-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-(hydroxymethyl)-4-[(3Z,5E)-6-methoxyhepta-1,3,5-trien-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-(hydroxymethyl)-4-[(3Z,5E)-6-methoxyhepta-1,3,5-trien-2-yl]piperidine-1-carboxylate is C=C(/C=C\C=C(/C)OC)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO.
What is the InChIKey of tert-butyl (3R,4S)-3-(hydroxymethyl)-4-[(3Z,5E)-6-methoxyhepta-1,3,5-trien-2-yl]piperidine-1-carboxylate?
The InChIKey is QWFNNLLLHFEVKK-IBTIOBPMSA-N. The full InChI is InChI=1S/C19H31NO4/c1-14(8-7-9-15(2)23-6)17-10-11-20(12-16(17)13-21)18(22)24-19(3,4)5/h7-9,16-17,21H,1,10-13H2,2-6H3/b8-7-,15-9+/t16-,17-/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-(hydroxymethyl)-4-[(3Z,5E)-6-methoxyhepta-1,3,5-trien-2-yl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-(hydroxymethyl)-4-[(3Z,5E)-6-methoxyhepta-1,3,5-trien-2-yl]piperidine-1-carboxylate has a molecular weight of 337.46 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(hydroxymethyl)-4-[(3Z,5E)-6-methoxyhepta-1,3,5-trien-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 130271499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).