methyl (2S)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate

C11H16F3NO3 — CID 102062048

IUPACmethyl (2S)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate
SMILESC=CC[C@@H](C[C@H](C)NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C11H16F3NO3/c1-4-5-8(9(16)18-3)6-7(2)15-10(17)11(12,13)14/h4,7-8H,1,5-6H2,2-3H3,(H,15,17)/t7-,8-/m0/s1
InChIKeyDEYDNTAHTPYQGW-YUMQZZPRSA-N
MW267.25 g/mol
LogP1.81
Rot. Bonds6

About methyl (2S)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate

methyl (2S)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate (PubChem CID 102062048) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is methyl (2S)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate
PubChem CID102062048
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Namemethyl (2S)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate
SMILESC=CC[C@@H](C[C@H](C)NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C11H16F3NO3/c1-4-5-8(9(16)18-3)6-7(2)15-10(17)11(12,13)14/h4,7-8H,1,5-6H2,2-3H3,(H,15,17)/t7-,8-/m0/s1
InChIKeyDEYDNTAHTPYQGW-YUMQZZPRSA-N
XLogP1.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate (CID 102062048) is methyl (2S)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate is C=CC[C@@H](C[C@H](C)NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate?
The InChIKey is DEYDNTAHTPYQGW-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-4-5-8(9(16)18-3)6-7(2)15-10(17)11(12,13)14/h4,7-8H,1,5-6H2,2-3H3,(H,15,17)/t7-,8-/m0/s1.
What are the key properties of methyl (2S)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate?
methyl (2S)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate has a molecular weight of 267.25 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate is sourced from PubChem (CID 102062048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).