tert-butyl (2R,3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate

C22H37NO3 — CID 134982648

IUPACtert-butyl (2R,3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate
SMILESCCCC/C=C/C=C/C=C/C1CC[C@@H](OC)[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO3/c1-7-8-9-10-11-12-13-14-15-19-16-17-20(25-6)18(2)23(19)21(24)26-22(3,4)5/h10-15,18-20H,7-9,16-17H2,1-6H3/b11-10+,13-12+,15-14+/t18-,19?,20-/m1/s1
InChIKeyHJOXVPHFOAAWJN-BIKFAOBZSA-N
MW363.54 g/mol
LogP5.65
Rot. Bonds7

About tert-butyl (2R,3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate

tert-butyl (2R,3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate (PubChem CID 134982648) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is tert-butyl (2R,3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate
PubChem CID134982648
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Nametert-butyl (2R,3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate
SMILESCCCC/C=C/C=C/C=C/C1CC[C@@H](OC)[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO3/c1-7-8-9-10-11-12-13-14-15-19-16-17-20(25-6)18(2)23(19)21(24)26-22(3,4)5/h10-15,18-20H,7-9,16-17H2,1-6H3/b11-10+,13-12+,15-14+/t18-,19?,20-/m1/s1
InChIKeyHJOXVPHFOAAWJN-BIKFAOBZSA-N
XLogP5.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.54
LogP ≤ 55.65
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 (2R,3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate (CID 134982648) is tert-butyl (2R,3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate is CCCC/C=C/C=C/C=C/C1CC[C@@H](OC)[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate?
The InChIKey is HJOXVPHFOAAWJN-BIKFAOBZSA-N. The full InChI is InChI=1S/C22H37NO3/c1-7-8-9-10-11-12-13-14-15-19-16-17-20(25-6)18(2)23(19)21(24)26-22(3,4)5/h10-15,18-20H,7-9,16-17H2,1-6H3/b11-10+,13-12+,15-14+/t18-,19?,20-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate has a molecular weight of 363.54 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 134982648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).