ethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate

C11H21O6P — CID 142351805

IUPACethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate
SMILESCCOC(=O)[C@@H](C)CCOP1(=O)OCC(C)CO1
InChIInChI=1S/C11H21O6P/c1-4-14-11(12)10(3)5-6-15-18(13)16-7-9(2)8-17-18/h9-10H,4-8H2,1-3H3/t9?,10-,18?/m0/s1
InChIKeyLRZJRWKWDFOGLJ-GYEYZBBESA-N
MW280.26 g/mol
LogP2.38
Rot. Bonds6

About ethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate

ethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate (PubChem CID 142351805) has the molecular formula C11H21O6P and a molecular weight of 280.26 g/mol. Its IUPAC name is ethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate
PubChem CID142351805
Molecular FormulaC11H21O6P
Molecular Weight280.26 g/mol
Exact Mass280.11
IUPAC Nameethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate
SMILESCCOC(=O)[C@@H](C)CCOP1(=O)OCC(C)CO1
InChIInChI=1S/C11H21O6P/c1-4-14-11(12)10(3)5-6-15-18(13)16-7-9(2)8-17-18/h9-10H,4-8H2,1-3H3/t9?,10-,18?/m0/s1
InChIKeyLRZJRWKWDFOGLJ-GYEYZBBESA-N
XLogP2.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2R)-2-methyl-4-propan-2-yloxybutanoate
CID 134571182
ethyl (2R)-4-[[(2S,4aS,6S,7aR)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 134534447
ethyl (2R)-4-[[(2R,4aS,6S,7aR)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 150313215
ethyl (2S)-4-[[(4aR,6R,7aR)-6-(2,4-dioxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 155094560
ethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 157477127
ethyl 2-methylhexanoate
CID 12714009
ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate
CID 79410419
ethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate
CID 138729147
ethyl 2-methyl-4-prop-2-enoyloxybutanoate
CID 59157368
diethyl (2S)-2-methylpentanedioate
CID 89120789
ethyl (2S)-4-cyclohexyl-2-methylbutanoate
CID 59355198
propan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 170116400

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate?
The IUPAC name of ethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate (CID 142351805) is ethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate.
What is the SMILES notation for ethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate?
The canonical SMILES for ethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate is CCOC(=O)[C@@H](C)CCOP1(=O)OCC(C)CO1.
What is the InChIKey of ethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate?
The InChIKey is LRZJRWKWDFOGLJ-GYEYZBBESA-N. The full InChI is InChI=1S/C11H21O6P/c1-4-14-11(12)10(3)5-6-15-18(13)16-7-9(2)8-17-18/h9-10H,4-8H2,1-3H3/t9?,10-,18?/m0/s1.
What are the key properties of ethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate?
ethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate has a molecular weight of 280.26 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate is sourced from PubChem (CID 142351805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).