2-(methoxycarbonylamino)-2-[4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetic acid

C12H16F3NO4 — CID 123979037

IUPAC2-(methoxycarbonylamino)-2-[4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetic acid
SMILESCOC(=O)NC(C(=O)O)C1CC(C(F)(F)F)C2CC1C2
InChIInChI=1S/C12H16F3NO4/c1-20-11(19)16-9(10(17)18)7-4-8(12(13,14)15)6-2-5(7)3-6/h5-9H,2-4H2,1H3,(H,16,19)(H,17,18)
InChIKeyFAVISSOLKNNJDT-UHFFFAOYSA-N
MW295.26 g/mol
LogP2.02
Rot. Bonds3

About 2-(methoxycarbonylamino)-2-[4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetic acid

2-(methoxycarbonylamino)-2-[4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetic acid (PubChem CID 123979037) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-(methoxycarbonylamino)-2-[4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetic acid.

Molecular Properties

Compound Name2-(methoxycarbonylamino)-2-[4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetic acid
PubChem CID123979037
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name2-(methoxycarbonylamino)-2-[4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetic acid
SMILESCOC(=O)NC(C(=O)O)C1CC(C(F)(F)F)C2CC1C2
InChIInChI=1S/C12H16F3NO4/c1-20-11(19)16-9(10(17)18)7-4-8(12(13,14)15)6-2-5(7)3-6/h5-9H,2-4H2,1H3,(H,16,19)(H,17,18)
InChIKeyFAVISSOLKNNJDT-UHFFFAOYSA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetic acid
CID 123346666
2-(methoxycarbonylamino)-2-(6-methyl-3-bicyclo[3.1.0]hexanyl)acetic acid
CID 123154455
(2R)-2-(methoxycarbonylamino)-2-(oxetan-3-yl)acetic acid
CID 86330213
2-[(1S,2R)-2-hydroxycyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 166728593
(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid
CID 66746681
2-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-2-(methoxycarbonylamino)acetic acid
CID 118505451
(2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid
CID 126547232
(2R)-2-(methoxycarbonylamino)-2-(6-methylcyclohexa-2,4-dien-1-yl)acetic acid
CID 129107886
(2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyloxan-4-yl]acetic acid
CID 66981887
(2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid
CID 129392106
methyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 23234717
2-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-(methoxycarbonylamino)acetic acid
CID 90299426

Frequently Asked Questions

What is the IUPAC name of 2-(methoxycarbonylamino)-2-[4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetic acid?
The IUPAC name of 2-(methoxycarbonylamino)-2-[4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetic acid (CID 123979037) is 2-(methoxycarbonylamino)-2-[4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetic acid.
What is the SMILES notation for 2-(methoxycarbonylamino)-2-[4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetic acid?
The canonical SMILES for 2-(methoxycarbonylamino)-2-[4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetic acid is COC(=O)NC(C(=O)O)C1CC(C(F)(F)F)C2CC1C2.
What is the InChIKey of 2-(methoxycarbonylamino)-2-[4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetic acid?
The InChIKey is FAVISSOLKNNJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4/c1-20-11(19)16-9(10(17)18)7-4-8(12(13,14)15)6-2-5(7)3-6/h5-9H,2-4H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-(methoxycarbonylamino)-2-[4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetic acid?
2-(methoxycarbonylamino)-2-[4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetic acid has a molecular weight of 295.26 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxycarbonylamino)-2-[4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetic acid is sourced from PubChem (CID 123979037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).