ethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate

C18H22F3NO4 — CID 135069490

IUPACethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate
SMILESC=C[C@](C)(CCC(=O)OCC)N(C(=O)C(F)(F)F)c1ccc(OC)cc1
InChIInChI=1S/C18H22F3NO4/c1-5-17(3,12-11-15(23)26-6-2)22(16(24)18(19,20)21)13-7-9-14(25-4)10-8-13/h5,7-10H,1,6,11-12H2,2-4H3/t17-/m1/s1
InChIKeyFXPQENYWMWRGNW-QGZVFWFLSA-N
MW373.37 g/mol
LogP3.88
Rot. Bonds8

About ethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate

ethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate (PubChem CID 135069490) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is ethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate.

Molecular Properties

Compound Nameethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate
PubChem CID135069490
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Nameethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate
SMILESC=C[C@](C)(CCC(=O)OCC)N(C(=O)C(F)(F)F)c1ccc(OC)cc1
InChIInChI=1S/C18H22F3NO4/c1-5-17(3,12-11-15(23)26-6-2)22(16(24)18(19,20)21)13-7-9-14(25-4)10-8-13/h5,7-10H,1,6,11-12H2,2-4H3/t17-/m1/s1
InChIKeyFXPQENYWMWRGNW-QGZVFWFLSA-N
XLogP3.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate?
The IUPAC name of ethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate (CID 135069490) is ethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate.
What is the SMILES notation for ethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate?
The canonical SMILES for ethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate is C=C[C@](C)(CCC(=O)OCC)N(C(=O)C(F)(F)F)c1ccc(OC)cc1.
What is the InChIKey of ethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate?
The InChIKey is FXPQENYWMWRGNW-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-5-17(3,12-11-15(23)26-6-2)22(16(24)18(19,20)21)13-7-9-14(25-4)10-8-13/h5,7-10H,1,6,11-12H2,2-4H3/t17-/m1/s1.
What are the key properties of ethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate?
ethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate has a molecular weight of 373.37 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate is sourced from PubChem (CID 135069490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).