methyl 2-[(2,2-difluoro-3-hydroxybutanoyl)-(oxan-4-yl)amino]acetate

C12H19F2NO5 — CID 154786108

IUPACmethyl 2-[(2,2-difluoro-3-hydroxybutanoyl)-(oxan-4-yl)amino]acetate
SMILESCOC(=O)CN(C(=O)C(F)(F)C(C)O)C1CCOCC1
InChIInChI=1S/C12H19F2NO5/c1-8(16)12(13,14)11(18)15(7-10(17)19-2)9-3-5-20-6-4-9/h8-9,16H,3-7H2,1-2H3
InChIKeyPQLASJOSWDQPRY-UHFFFAOYSA-N
MW295.28 g/mol
LogP0.18
Rot. Bonds5

About methyl 2-[(2,2-difluoro-3-hydroxybutanoyl)-(oxan-4-yl)amino]acetate

methyl 2-[(2,2-difluoro-3-hydroxybutanoyl)-(oxan-4-yl)amino]acetate (PubChem CID 154786108) has the molecular formula C12H19F2NO5 and a molecular weight of 295.28 g/mol. Its IUPAC name is methyl 2-[(2,2-difluoro-3-hydroxybutanoyl)-(oxan-4-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2,2-difluoro-3-hydroxybutanoyl)-(oxan-4-yl)amino]acetate
PubChem CID154786108
Molecular FormulaC12H19F2NO5
Molecular Weight295.28 g/mol
Exact Mass295.12
IUPAC Namemethyl 2-[(2,2-difluoro-3-hydroxybutanoyl)-(oxan-4-yl)amino]acetate
SMILESCOC(=O)CN(C(=O)C(F)(F)C(C)O)C1CCOCC1
InChIInChI=1S/C12H19F2NO5/c1-8(16)12(13,14)11(18)15(7-10(17)19-2)9-3-5-20-6-4-9/h8-9,16H,3-7H2,1-2H3
InChIKeyPQLASJOSWDQPRY-UHFFFAOYSA-N
XLogP0.18
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[oxan-4-yl(propyl)amino]acetate
CID 63937297
methyl 2-[cyclopentyl(3,3,3-trifluoropropanoyl)amino]acetate
CID 71969028
ethyl 2-[cyclopropyl(2,2,3,3-tetrafluoropropanoyl)amino]acetate
CID 103733224
methyl 2-[cyclopentyl(oxan-4-ylmethyl)amino]acetate
CID 80708543
methyl 2-[acetyl(cyclopentyl)amino]acetate
CID 80709615
tert-butyl 2-[(2-methoxyacetyl)-(oxan-4-yl)amino]acetate
CID 126827438
methyl 3-(oxan-4-ylsulfanyl)butanoate
CID 62996938
methyl 2-[(5-fluoro-2-methylphenyl)methyl-(oxan-4-yl)amino]acetate
CID 91660048
methyl 3-(oxan-4-yl)propanoate
CID 55296577
methyl 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67008317
methyl 3-[ethyl(oxan-4-yl)amino]propanoate
CID 63937112
2-fluoro-N,2-dimethyl-N-(oxan-4-yl)propanamide
CID 130165390

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-difluoro-3-hydroxybutanoyl)-(oxan-4-yl)amino]acetate?
The IUPAC name of methyl 2-[(2,2-difluoro-3-hydroxybutanoyl)-(oxan-4-yl)amino]acetate (CID 154786108) is methyl 2-[(2,2-difluoro-3-hydroxybutanoyl)-(oxan-4-yl)amino]acetate.
What is the SMILES notation for methyl 2-[(2,2-difluoro-3-hydroxybutanoyl)-(oxan-4-yl)amino]acetate?
The canonical SMILES for methyl 2-[(2,2-difluoro-3-hydroxybutanoyl)-(oxan-4-yl)amino]acetate is COC(=O)CN(C(=O)C(F)(F)C(C)O)C1CCOCC1.
What is the InChIKey of methyl 2-[(2,2-difluoro-3-hydroxybutanoyl)-(oxan-4-yl)amino]acetate?
The InChIKey is PQLASJOSWDQPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO5/c1-8(16)12(13,14)11(18)15(7-10(17)19-2)9-3-5-20-6-4-9/h8-9,16H,3-7H2,1-2H3.
What are the key properties of methyl 2-[(2,2-difluoro-3-hydroxybutanoyl)-(oxan-4-yl)amino]acetate?
methyl 2-[(2,2-difluoro-3-hydroxybutanoyl)-(oxan-4-yl)amino]acetate has a molecular weight of 295.28 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-difluoro-3-hydroxybutanoyl)-(oxan-4-yl)amino]acetate is sourced from PubChem (CID 154786108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).