methyl (3S)-5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate

C12H19F2NO4 — CID 87373321

IUPACmethyl (3S)-5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate
SMILESCC[C@H](NCC(C=C(F)F)CC(=O)OC)C(=O)OC
InChIInChI=1S/C12H19F2NO4/c1-4-9(12(17)19-3)15-7-8(5-10(13)14)6-11(16)18-2/h5,8-9,15H,4,6-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyWDFXCQHJWMWAEF-GKAPJAKFSA-N
MW279.28 g/mol
LogP1.49
Rot. Bonds8

About methyl (3S)-5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate

methyl (3S)-5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate (PubChem CID 87373321) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is methyl (3S)-5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (3S)-5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate
PubChem CID87373321
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Namemethyl (3S)-5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate
SMILESCC[C@H](NCC(C=C(F)F)CC(=O)OC)C(=O)OC
InChIInChI=1S/C12H19F2NO4/c1-4-9(12(17)19-3)15-7-8(5-10(13)14)6-11(16)18-2/h5,8-9,15H,4,6-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyWDFXCQHJWMWAEF-GKAPJAKFSA-N
XLogP1.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate?
The IUPAC name of methyl (3S)-5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate (CID 87373321) is methyl (3S)-5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate.
What is the SMILES notation for methyl (3S)-5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate?
The canonical SMILES for methyl (3S)-5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate is CC[C@H](NCC(C=C(F)F)CC(=O)OC)C(=O)OC.
What is the InChIKey of methyl (3S)-5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate?
The InChIKey is WDFXCQHJWMWAEF-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-4-9(12(17)19-3)15-7-8(5-10(13)14)6-11(16)18-2/h5,8-9,15H,4,6-7H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of methyl (3S)-5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate?
methyl (3S)-5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate has a molecular weight of 279.28 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate is sourced from PubChem (CID 87373321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).