2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid

C11H14F3NO4 — CID 123346666

IUPAC2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid
SMILESCOC(=O)NC(C(=O)O)C12CC(C1)C(C(F)(F)F)C2
InChIInChI=1S/C11H14F3NO4/c1-19-9(18)15-7(8(16)17)10-2-5(3-10)6(4-10)11(12,13)14/h5-7H,2-4H2,1H3,(H,15,18)(H,16,17)
InChIKeyUSRKWFJVHIZBBN-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.77
Rot. Bonds3

About 2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid

2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid (PubChem CID 123346666) has the molecular formula C11H14F3NO4 and a molecular weight of 281.23 g/mol. Its IUPAC name is 2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid.

Molecular Properties

Compound Name2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid
PubChem CID123346666
Molecular FormulaC11H14F3NO4
Molecular Weight281.23 g/mol
Exact Mass281.09
IUPAC Name2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid
SMILESCOC(=O)NC(C(=O)O)C12CC(C1)C(C(F)(F)F)C2
InChIInChI=1S/C11H14F3NO4/c1-19-9(18)15-7(8(16)17)10-2-5(3-10)6(4-10)11(12,13)14/h5-7H,2-4H2,1H3,(H,15,18)(H,16,17)
InChIKeyUSRKWFJVHIZBBN-UHFFFAOYSA-N
XLogP1.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid
CID 77451850
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
2-(methoxycarbonylamino)-2-[4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetic acid
CID 123979037
2-(1-bicyclo[1.1.1]pentanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 167481342
bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 160675288
(2R)-2-(1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 124585575
(2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11450683
2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 23596412
(2S)-2-[(5S,7R)-3-hydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11267340
methyl 2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 171922242
methyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 23234717
1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid
CID 19986920

Frequently Asked Questions

What is the IUPAC name of 2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid?
The IUPAC name of 2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid (CID 123346666) is 2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid.
What is the SMILES notation for 2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid?
The canonical SMILES for 2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid is COC(=O)NC(C(=O)O)C12CC(C1)C(C(F)(F)F)C2.
What is the InChIKey of 2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid?
The InChIKey is USRKWFJVHIZBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO4/c1-19-9(18)15-7(8(16)17)10-2-5(3-10)6(4-10)11(12,13)14/h5-7H,2-4H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid?
2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid has a molecular weight of 281.23 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid is sourced from PubChem (CID 123346666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).