ethyl (E,4S)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate

C12H18F3NO3 — CID 71729099

IUPACethyl (E,4S)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-4-19-10(17)6-5-9(7-8(2)3)16-11(18)12(13,14)15/h5-6,8-9H,4,7H2,1-3H3,(H,16,18)/b6-5+/t9-/m1/s1
InChIKeySFESXXXJZDHIED-VUHVRTRXSA-N
MW281.27 g/mol
LogP2.20
Rot. Bonds6

About ethyl (E,4S)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate

ethyl (E,4S)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate (PubChem CID 71729099) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is ethyl (E,4S)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
PubChem CID71729099
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Nameethyl (E,4S)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-4-19-10(17)6-5-9(7-8(2)3)16-11(18)12(13,14)15/h5-6,8-9H,4,7H2,1-3H3,(H,16,18)/b6-5+/t9-/m1/s1
InChIKeySFESXXXJZDHIED-VUHVRTRXSA-N
XLogP2.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate?
The IUPAC name of ethyl (E,4S)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate (CID 71729099) is ethyl (E,4S)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate is CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)C(F)(F)F.
What is the InChIKey of ethyl (E,4S)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate?
The InChIKey is SFESXXXJZDHIED-VUHVRTRXSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-4-19-10(17)6-5-9(7-8(2)3)16-11(18)12(13,14)15/h5-6,8-9H,4,7H2,1-3H3,(H,16,18)/b6-5+/t9-/m1/s1.
What are the key properties of ethyl (E,4S)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate?
ethyl (E,4S)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate has a molecular weight of 281.27 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate is sourced from PubChem (CID 71729099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).