(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid

C10H11F2NO3 — CID 124514694

IUPAC(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
SMILESCOc1ccc(F)c([C@H](N)CC(=O)O)c1F
InChIInChI=1S/C10H11F2NO3/c1-16-7-3-2-5(11)9(10(7)12)6(13)4-8(14)15/h2-3,6H,4,13H2,1H3,(H,14,15)/t6-/m1/s1
InChIKeyBSHKMYMOVQVMKR-ZCFIWIBFSA-N
MW231.20 g/mol
LogP1.45
Rot. Bonds4

About (3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid

(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid (PubChem CID 124514694) has the molecular formula C10H11F2NO3 and a molecular weight of 231.20 g/mol. Its IUPAC name is (3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
PubChem CID124514694
Molecular FormulaC10H11F2NO3
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
SMILESCOc1ccc(F)c([C@H](N)CC(=O)O)c1F
InChIInChI=1S/C10H11F2NO3/c1-16-7-3-2-5(11)9(10(7)12)6(13)4-8(14)15/h2-3,6H,4,13H2,1H3,(H,14,15)/t6-/m1/s1
InChIKeyBSHKMYMOVQVMKR-ZCFIWIBFSA-N
XLogP1.45
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate
CID 171235397
(3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride
CID 162344590
3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid
CID 84706227
(1R)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine
CID 171215725
3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 117449262
(1R)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine
CID 171215718
(1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride
CID 171235359
3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid
CID 117435376
(1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171235352
1-(2,6-difluoro-3-methoxyphenyl)ethanamine
CID 55272050
methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate
CID 171241363
3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117406579

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid (CID 124514694) is (3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid is COc1ccc(F)c([C@H](N)CC(=O)O)c1F.
What is the InChIKey of (3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid?
The InChIKey is BSHKMYMOVQVMKR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H11F2NO3/c1-16-7-3-2-5(11)9(10(7)12)6(13)4-8(14)15/h2-3,6H,4,13H2,1H3,(H,14,15)/t6-/m1/s1.
What are the key properties of (3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid?
(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid has a molecular weight of 231.20 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 124514694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).