tert-butyl (2R,3R,6R)-6-[(2Z)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate

C25H45NO4 — CID 11362256

IUPACtert-butyl (2R,3R,6R)-6-[(2Z)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate
SMILESC=CCCCCCCC/C=C\C[C@H]1CC[C@@H](OCOC)[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H45NO4/c1-7-8-9-10-11-12-13-14-15-16-17-22-18-19-23(29-20-28-6)21(2)26(22)24(27)30-25(3,4)5/h7,15-16,21-23H,1,8-14,17-20H2,2-6H3/b16-15-/t21-,22+,23-/m1/s1
InChIKeyQYHFMHVFWNROMC-YMYBYICASA-N
MW423.64 g/mol
LogP6.63
Rot. Bonds13

About tert-butyl (2R,3R,6R)-6-[(2Z)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate

tert-butyl (2R,3R,6R)-6-[(2Z)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate (PubChem CID 11362256) has the molecular formula C25H45NO4 and a molecular weight of 423.64 g/mol. Its IUPAC name is tert-butyl (2R,3R,6R)-6-[(2Z)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,6R)-6-[(2Z)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate
PubChem CID11362256
Molecular FormulaC25H45NO4
Molecular Weight423.64 g/mol
Exact Mass423.33
IUPAC Nametert-butyl (2R,3R,6R)-6-[(2Z)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate
SMILESC=CCCCCCCC/C=C\C[C@H]1CC[C@@H](OCOC)[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H45NO4/c1-7-8-9-10-11-12-13-14-15-16-17-22-18-19-23(29-20-28-6)21(2)26(22)24(27)30-25(3,4)5/h7,15-16,21-23H,1,8-14,17-20H2,2-6H3/b16-15-/t21-,22+,23-/m1/s1
InChIKeyQYHFMHVFWNROMC-YMYBYICASA-N
XLogP6.63
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,6R)-6-[(2Z)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R,6R)-6-[(2Z)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate (CID 11362256) is tert-butyl (2R,3R,6R)-6-[(2Z)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,6R)-6-[(2Z)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,6R)-6-[(2Z)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate is C=CCCCCCCC/C=C\C[C@H]1CC[C@@H](OCOC)[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R,6R)-6-[(2Z)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate?
The InChIKey is QYHFMHVFWNROMC-YMYBYICASA-N. The full InChI is InChI=1S/C25H45NO4/c1-7-8-9-10-11-12-13-14-15-16-17-22-18-19-23(29-20-28-6)21(2)26(22)24(27)30-25(3,4)5/h7,15-16,21-23H,1,8-14,17-20H2,2-6H3/b16-15-/t21-,22+,23-/m1/s1.
What are the key properties of tert-butyl (2R,3R,6R)-6-[(2Z)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,3R,6R)-6-[(2Z)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate has a molecular weight of 423.64 g/mol, XLogP of 6.63, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,6R)-6-[(2Z)-dodeca-2,11-dienyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 11362256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).