ethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate

C11H16F3NO4 — CID 131735216

IUPACethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)N[C@H](C(=O)OCC)[C@@H](C)C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-4-6-19-10(17)15-8(9(16)18-5-2)7(3)11(12,13)14/h4,7-8H,1,5-6H2,2-3H3,(H,15,17)/t7-,8+/m1/s1
InChIKeyBBYODBHZMHWNPP-SFYZADRCSA-N
MW283.25 g/mol
LogP2.03
Rot. Bonds6

About ethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate

ethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate (PubChem CID 131735216) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is ethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
PubChem CID131735216
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Nameethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)N[C@H](C(=O)OCC)[C@@H](C)C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-4-6-19-10(17)15-8(9(16)18-5-2)7(3)11(12,13)14/h4,7-8H,1,5-6H2,2-3H3,(H,15,17)/t7-,8+/m1/s1
InChIKeyBBYODBHZMHWNPP-SFYZADRCSA-N
XLogP2.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 91722408
ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
CID 118122134
decyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424613
heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424610
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139208969
3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 146584539
(3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid
CID 118106662
ethyl N-pent-4-en-2-ylcarbamate
CID 112691558
undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate
CID 20837345
ethyl N-but-3-en-2-ylcarbamate
CID 55287045
ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424721
(3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid
CID 166000578

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate?
The IUPAC name of ethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate (CID 131735216) is ethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate.
What is the SMILES notation for ethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate?
The canonical SMILES for ethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate is C=CCOC(=O)N[C@H](C(=O)OCC)[C@@H](C)C(F)(F)F.
What is the InChIKey of ethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate?
The InChIKey is BBYODBHZMHWNPP-SFYZADRCSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-4-6-19-10(17)15-8(9(16)18-5-2)7(3)11(12,13)14/h4,7-8H,1,5-6H2,2-3H3,(H,15,17)/t7-,8+/m1/s1.
What are the key properties of ethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate?
ethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate has a molecular weight of 283.25 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate is sourced from PubChem (CID 131735216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).