(3S)-1-dimethoxyphosphoryl-3-(methylamino)hex-5-en-2-one

C9H18NO4P — CID 134554756

IUPAC(3S)-1-dimethoxyphosphoryl-3-(methylamino)hex-5-en-2-one
SMILESC=CC[C@H](NC)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C9H18NO4P/c1-5-6-8(10-2)9(11)7-15(12,13-3)14-4/h5,8,10H,1,6-7H2,2-4H3/t8-/m0/s1
InChIKeyAWAFOZITDKUIMP-QMMMGPOBSA-N
MW235.22 g/mol
LogP1.21
Rot. Bonds8

About (3S)-1-dimethoxyphosphoryl-3-(methylamino)hex-5-en-2-one

(3S)-1-dimethoxyphosphoryl-3-(methylamino)hex-5-en-2-one (PubChem CID 134554756) has the molecular formula C9H18NO4P and a molecular weight of 235.22 g/mol. Its IUPAC name is (3S)-1-dimethoxyphosphoryl-3-(methylamino)hex-5-en-2-one.

Molecular Properties

Compound Name(3S)-1-dimethoxyphosphoryl-3-(methylamino)hex-5-en-2-one
PubChem CID134554756
Molecular FormulaC9H18NO4P
Molecular Weight235.22 g/mol
Exact Mass235.10
IUPAC Name(3S)-1-dimethoxyphosphoryl-3-(methylamino)hex-5-en-2-one
SMILESC=CC[C@H](NC)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C9H18NO4P/c1-5-6-8(10-2)9(11)7-15(12,13-3)14-4/h5,8,10H,1,6-7H2,2-4H3/t8-/m0/s1
InChIKeyAWAFOZITDKUIMP-QMMMGPOBSA-N
XLogP1.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-dimethoxyphosphoryl-3-(methylamino)hex-5-en-2-one?
The IUPAC name of (3S)-1-dimethoxyphosphoryl-3-(methylamino)hex-5-en-2-one (CID 134554756) is (3S)-1-dimethoxyphosphoryl-3-(methylamino)hex-5-en-2-one.
What is the SMILES notation for (3S)-1-dimethoxyphosphoryl-3-(methylamino)hex-5-en-2-one?
The canonical SMILES for (3S)-1-dimethoxyphosphoryl-3-(methylamino)hex-5-en-2-one is C=CC[C@H](NC)C(=O)CP(=O)(OC)OC.
What is the InChIKey of (3S)-1-dimethoxyphosphoryl-3-(methylamino)hex-5-en-2-one?
The InChIKey is AWAFOZITDKUIMP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18NO4P/c1-5-6-8(10-2)9(11)7-15(12,13-3)14-4/h5,8,10H,1,6-7H2,2-4H3/t8-/m0/s1.
What are the key properties of (3S)-1-dimethoxyphosphoryl-3-(methylamino)hex-5-en-2-one?
(3S)-1-dimethoxyphosphoryl-3-(methylamino)hex-5-en-2-one has a molecular weight of 235.22 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-dimethoxyphosphoryl-3-(methylamino)hex-5-en-2-one is sourced from PubChem (CID 134554756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).