(1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylate

C9H9F3NO3- — CID 151476885

IUPAC(1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO3/c10-9(11,12)8(16)13-6-4-2-1-3-5(6)7(14)15/h1-2,5-6H,3-4H2,(H,13,16)(H,14,15)/p-1/t5-,6-/m0/s1
InChIKeyPLQCVQHZXUUJQX-WDSKDSINSA-M
MW236.17 g/mol
LogP-0.25
Rot. Bonds2

About (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylate

(1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylate (PubChem CID 151476885) has the molecular formula C9H9F3NO3- and a molecular weight of 236.17 g/mol. Its IUPAC name is (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylate
PubChem CID151476885
Molecular FormulaC9H9F3NO3-
Molecular Weight236.17 g/mol
Exact Mass236.05
IUPAC Name(1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO3/c10-9(11,12)8(16)13-6-4-2-1-3-5(6)7(14)15/h1-2,5-6H,3-4H2,(H,13,16)(H,14,15)/p-1/t5-,6-/m0/s1
InChIKeyPLQCVQHZXUUJQX-WDSKDSINSA-M
XLogP-0.25
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.17
LogP ≤ 5-0.25
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 (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylate (CID 151476885) is (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylate is O=C([O-])[C@H]1CC=CC[C@@H]1NC(=O)C(F)(F)F.
What is the InChIKey of (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylate?
The InChIKey is PLQCVQHZXUUJQX-WDSKDSINSA-M. The full InChI is InChI=1S/C9H10F3NO3/c10-9(11,12)8(16)13-6-4-2-1-3-5(6)7(14)15/h1-2,5-6H,3-4H2,(H,13,16)(H,14,15)/p-1/t5-,6-/m0/s1.
What are the key properties of (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylate?
(1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylate has a molecular weight of 236.17 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 151476885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).