2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid

C15H18F3NO4 — CID 174191659

IUPAC2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1cccc(C(F)(F)C(=O)O)c1F
InChIInChI=1S/C15H18F3NO4/c1-8(19-13(22)23-14(2,3)4)9-6-5-7-10(11(9)16)15(17,18)12(20)21/h5-8H,1-4H3,(H,19,22)(H,20,21)/t8-/m1/s1
InChIKeyKVZBHTODWSPNJV-MRVPVSSYSA-N
MW333.31 g/mol
LogP3.59
Rot. Bonds4

About 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid

2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid (PubChem CID 174191659) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid
PubChem CID174191659
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1cccc(C(F)(F)C(=O)O)c1F
InChIInChI=1S/C15H18F3NO4/c1-8(19-13(22)23-14(2,3)4)9-6-5-7-10(11(9)16)15(17,18)12(20)21/h5-8H,1-4H3,(H,19,22)(H,20,21)/t8-/m1/s1
InChIKeyKVZBHTODWSPNJV-MRVPVSSYSA-N
XLogP3.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate
CID 166073220
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 24903485
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
CID 118337483
[(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid
CID 174191167
tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate
CID 151316382
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid
CID 139559801

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid (CID 174191659) is 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid is C[C@@H](NC(=O)OC(C)(C)C)c1cccc(C(F)(F)C(=O)O)c1F.
What is the InChIKey of 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid?
The InChIKey is KVZBHTODWSPNJV-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-8(19-13(22)23-14(2,3)4)9-6-5-7-10(11(9)16)15(17,18)12(20)21/h5-8H,1-4H3,(H,19,22)(H,20,21)/t8-/m1/s1.
What are the key properties of 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid?
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid has a molecular weight of 333.31 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid is sourced from PubChem (CID 174191659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).