(6S)-6-[[(1E,3E)-1-amino-3-tert-butylpenta-1,3-dienoxy]methyl]morpholin-3-one

C14H24N2O3 — CID 171811313

IUPAC(6S)-6-[[(1E,3E)-1-amino-3-tert-butylpenta-1,3-dienoxy]methyl]morpholin-3-one
SMILESC/C=C(\C=C(/N)OC[C@@H]1CNC(=O)CO1)C(C)(C)C
InChIInChI=1S/C14H24N2O3/c1-5-10(14(2,3)4)6-12(15)19-8-11-7-16-13(17)9-18-11/h5-6,11H,7-9,15H2,1-4H3,(H,16,17)/b10-5+,12-6+/t11-/m0/s1
InChIKeyHNTZVUZQJWCTFK-IQYSEMKISA-N
MW268.36 g/mol
LogP1.31
Rot. Bonds4

About (6S)-6-[[(1E,3E)-1-amino-3-tert-butylpenta-1,3-dienoxy]methyl]morpholin-3-one

(6S)-6-[[(1E,3E)-1-amino-3-tert-butylpenta-1,3-dienoxy]methyl]morpholin-3-one (PubChem CID 171811313) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is (6S)-6-[[(1E,3E)-1-amino-3-tert-butylpenta-1,3-dienoxy]methyl]morpholin-3-one.

Molecular Properties

Compound Name(6S)-6-[[(1E,3E)-1-amino-3-tert-butylpenta-1,3-dienoxy]methyl]morpholin-3-one
PubChem CID171811313
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name(6S)-6-[[(1E,3E)-1-amino-3-tert-butylpenta-1,3-dienoxy]methyl]morpholin-3-one
SMILESC/C=C(\C=C(/N)OC[C@@H]1CNC(=O)CO1)C(C)(C)C
InChIInChI=1S/C14H24N2O3/c1-5-10(14(2,3)4)6-12(15)19-8-11-7-16-13(17)9-18-11/h5-6,11H,7-9,15H2,1-4H3,(H,16,17)/b10-5+,12-6+/t11-/m0/s1
InChIKeyHNTZVUZQJWCTFK-IQYSEMKISA-N
XLogP1.31
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
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 (6S)-6-[[(1E,3E)-1-amino-3-tert-butylpenta-1,3-dienoxy]methyl]morpholin-3-one?
The IUPAC name of (6S)-6-[[(1E,3E)-1-amino-3-tert-butylpenta-1,3-dienoxy]methyl]morpholin-3-one (CID 171811313) is (6S)-6-[[(1E,3E)-1-amino-3-tert-butylpenta-1,3-dienoxy]methyl]morpholin-3-one.
What is the SMILES notation for (6S)-6-[[(1E,3E)-1-amino-3-tert-butylpenta-1,3-dienoxy]methyl]morpholin-3-one?
The canonical SMILES for (6S)-6-[[(1E,3E)-1-amino-3-tert-butylpenta-1,3-dienoxy]methyl]morpholin-3-one is C/C=C(\C=C(/N)OC[C@@H]1CNC(=O)CO1)C(C)(C)C.
What is the InChIKey of (6S)-6-[[(1E,3E)-1-amino-3-tert-butylpenta-1,3-dienoxy]methyl]morpholin-3-one?
The InChIKey is HNTZVUZQJWCTFK-IQYSEMKISA-N. The full InChI is InChI=1S/C14H24N2O3/c1-5-10(14(2,3)4)6-12(15)19-8-11-7-16-13(17)9-18-11/h5-6,11H,7-9,15H2,1-4H3,(H,16,17)/b10-5+,12-6+/t11-/m0/s1.
What are the key properties of (6S)-6-[[(1E,3E)-1-amino-3-tert-butylpenta-1,3-dienoxy]methyl]morpholin-3-one?
(6S)-6-[[(1E,3E)-1-amino-3-tert-butylpenta-1,3-dienoxy]methyl]morpholin-3-one has a molecular weight of 268.36 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[(1E,3E)-1-amino-3-tert-butylpenta-1,3-dienoxy]methyl]morpholin-3-one is sourced from PubChem (CID 171811313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).