(3S,5S)-3-(1-methoxy-2-methylprop-1-enyl)-6,6-dimethyl-5-phenylmorpholin-2-one

C17H23NO3 — CID 134931936

IUPAC(3S,5S)-3-(1-methoxy-2-methylprop-1-enyl)-6,6-dimethyl-5-phenylmorpholin-2-one
SMILESCOC(=C(C)C)[C@@H]1N[C@@H](c2ccccc2)C(C)(C)OC1=O
InChIInChI=1S/C17H23NO3/c1-11(2)14(20-5)13-16(19)21-17(3,4)15(18-13)12-9-7-6-8-10-12/h6-10,13,15,18H,1-5H3/t13-,15-/m0/s1
InChIKeyUUIQNAYECOBMKO-ZFWWWQNUSA-N
MW289.38 g/mol
LogP2.96
Rot. Bonds3

About (3S,5S)-3-(1-methoxy-2-methylprop-1-enyl)-6,6-dimethyl-5-phenylmorpholin-2-one

(3S,5S)-3-(1-methoxy-2-methylprop-1-enyl)-6,6-dimethyl-5-phenylmorpholin-2-one (PubChem CID 134931936) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (3S,5S)-3-(1-methoxy-2-methylprop-1-enyl)-6,6-dimethyl-5-phenylmorpholin-2-one.

Molecular Properties

Compound Name(3S,5S)-3-(1-methoxy-2-methylprop-1-enyl)-6,6-dimethyl-5-phenylmorpholin-2-one
PubChem CID134931936
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(3S,5S)-3-(1-methoxy-2-methylprop-1-enyl)-6,6-dimethyl-5-phenylmorpholin-2-one
SMILESCOC(=C(C)C)[C@@H]1N[C@@H](c2ccccc2)C(C)(C)OC1=O
InChIInChI=1S/C17H23NO3/c1-11(2)14(20-5)13-16(19)21-17(3,4)15(18-13)12-9-7-6-8-10-12/h6-10,13,15,18H,1-5H3/t13-,15-/m0/s1
InChIKeyUUIQNAYECOBMKO-ZFWWWQNUSA-N
XLogP2.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(1-methoxy-2-methylprop-1-enyl)-6,6-dimethyl-5-phenylmorpholin-2-one?
The IUPAC name of (3S,5S)-3-(1-methoxy-2-methylprop-1-enyl)-6,6-dimethyl-5-phenylmorpholin-2-one (CID 134931936) is (3S,5S)-3-(1-methoxy-2-methylprop-1-enyl)-6,6-dimethyl-5-phenylmorpholin-2-one.
What is the SMILES notation for (3S,5S)-3-(1-methoxy-2-methylprop-1-enyl)-6,6-dimethyl-5-phenylmorpholin-2-one?
The canonical SMILES for (3S,5S)-3-(1-methoxy-2-methylprop-1-enyl)-6,6-dimethyl-5-phenylmorpholin-2-one is COC(=C(C)C)[C@@H]1N[C@@H](c2ccccc2)C(C)(C)OC1=O.
What is the InChIKey of (3S,5S)-3-(1-methoxy-2-methylprop-1-enyl)-6,6-dimethyl-5-phenylmorpholin-2-one?
The InChIKey is UUIQNAYECOBMKO-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11(2)14(20-5)13-16(19)21-17(3,4)15(18-13)12-9-7-6-8-10-12/h6-10,13,15,18H,1-5H3/t13-,15-/m0/s1.
What are the key properties of (3S,5S)-3-(1-methoxy-2-methylprop-1-enyl)-6,6-dimethyl-5-phenylmorpholin-2-one?
(3S,5S)-3-(1-methoxy-2-methylprop-1-enyl)-6,6-dimethyl-5-phenylmorpholin-2-one has a molecular weight of 289.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(1-methoxy-2-methylprop-1-enyl)-6,6-dimethyl-5-phenylmorpholin-2-one is sourced from PubChem (CID 134931936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).