(2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid

C11H14F3NO3 — CID 134916918

IUPAC(2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESC=C1CCCC[C@H]1[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H14F3NO3/c1-6-4-2-3-5-7(6)8(9(16)17)15-10(18)11(12,13)14/h7-8H,1-5H2,(H,15,18)(H,16,17)/t7-,8+/m1/s1
InChIKeyYZMAQQLXTNEHFG-SFYZADRCSA-N
MW265.23 g/mol
LogP1.86
Rot. Bonds3

About (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid

(2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 134916918) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
PubChem CID134916918
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name(2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESC=C1CCCC[C@H]1[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H14F3NO3/c1-6-4-2-3-5-7(6)8(9(16)17)15-10(18)11(12,13)14/h7-8H,1-5H2,(H,15,18)(H,16,17)/t7-,8+/m1/s1
InChIKeyYZMAQQLXTNEHFG-SFYZADRCSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?
The IUPAC name of (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid (CID 134916918) is (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?
The canonical SMILES for (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid is C=C1CCCC[C@H]1[C@H](NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?
The InChIKey is YZMAQQLXTNEHFG-SFYZADRCSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-6-4-2-3-5-7(6)8(9(16)17)15-10(18)11(12,13)14/h7-8H,1-5H2,(H,15,18)(H,16,17)/t7-,8+/m1/s1.
What are the key properties of (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?
(2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 265.23 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 134916918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).