2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid

C14H16F3NO4 — CID 22309176

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO4/c1-13(2,3)22-12(21)18-10(11(19)20)8-5-4-6-9(7-8)14(15,16)17/h4-7,10H,1-3H3,(H,18,21)(H,19,20)
InChIKeyNVMKZXKHKQKKFE-UHFFFAOYSA-N
MW319.28 g/mol
LogP3.36
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 22309176) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
PubChem CID22309176
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO4/c1-13(2,3)22-12(21)18-10(11(19)20)8-5-4-6-9(7-8)14(15,16)17/h4-7,10H,1-3H3,(H,18,21)(H,19,20)
InChIKeyNVMKZXKHKQKKFE-UHFFFAOYSA-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
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 59536907
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate
CID 162534582
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 87472149
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetic acid
CID 26601142
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 24903485
2-(2-methoxyethylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 62541567
2-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 22753538

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid (CID 22309176) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is NVMKZXKHKQKKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-13(2,3)22-12(21)18-10(11(19)20)8-5-4-6-9(7-8)14(15,16)17/h4-7,10H,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(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 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 22309176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).