2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid

C12H13F2NO5 — CID 65065686

IUPAC2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H13F2NO5/c13-12(14)20-9-3-1-8(2-4-9)5-15(6-10(16)17)7-11(18)19/h1-4,12H,5-7H2,(H,16,17)(H,18,19)
InChIKeyFXIDUQUNWIBNFZ-UHFFFAOYSA-N
MW289.23 g/mol
LogP1.26
Rot. Bonds8

About 2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid

2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid (PubChem CID 65065686) has the molecular formula C12H13F2NO5 and a molecular weight of 289.23 g/mol. Its IUPAC name is 2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
PubChem CID65065686
Molecular FormulaC12H13F2NO5
Molecular Weight289.23 g/mol
Exact Mass289.08
IUPAC Name2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H13F2NO5/c13-12(14)20-9-3-1-8(2-4-9)5-15(6-10(16)17)7-11(18)19/h1-4,12H,5-7H2,(H,16,17)(H,18,19)
InChIKeyFXIDUQUNWIBNFZ-UHFFFAOYSA-N
XLogP1.26
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butan-2-yl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 65057880
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
2-[[4-(2,2-difluoroethoxy)phenyl]methyl-propylamino]acetic acid
CID 122039917
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethanol
CID 110901993
2-[(4-carbamoylphenyl)methyl-(carboxymethyl)amino]acetic acid
CID 63645116
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid
CID 61012005
2-[carboxymethyl-[[2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 63644790
2-[(4-methoxyphenyl)methyl-propylamino]acetic acid
CID 55026148
3-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 43470699
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylprop-2-enamide
CID 43616660
2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
CID 65056837

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid (CID 65065686) is 2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid?
The InChIKey is FXIDUQUNWIBNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO5/c13-12(14)20-9-3-1-8(2-4-9)5-15(6-10(16)17)7-11(18)19/h1-4,12H,5-7H2,(H,16,17)(H,18,19).
What are the key properties of 2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid?
2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid has a molecular weight of 289.23 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 65065686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).