(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid

C14H16F3NO4 — CID 25417845

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO4/c1-13(2,3)22-12(21)18-10(11(19)20)8-4-6-9(7-5-8)14(15,16)17/h4-7,10H,1-3H3,(H,18,21)(H,19,20)/t10-/m1/s1
InChIKeyRAIYJIQGEQQZLD-SNVBAGLBSA-N
MW319.28 g/mol
LogP3.36
Rot. Bonds3

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 25417845) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID25417845
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO4/c1-13(2,3)22-12(21)18-10(11(19)20)8-4-6-9(7-5-8)14(15,16)17/h4-7,10H,1-3H3,(H,18,21)(H,19,20)/t10-/m1/s1
InChIKeyRAIYJIQGEQQZLD-SNVBAGLBSA-N
XLogP3.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid
CID 54537259
(2S)-2-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 2341952
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid
CID 71203476
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 69144874
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
(2R)-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 93280035
2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 43753723

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 25417845) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid is CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is RAIYJIQGEQQZLD-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-13(2,3)22-12(21)18-10(11(19)20)8-4-6-9(7-5-8)14(15,16)17/h4-7,10H,1-3H3,(H,18,21)(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 319.28 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 25417845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).