methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate

C11H13F2NO2 — CID 79018359

IUPACmethyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@@H](N)c1ccc(C(F)F)cc1
InChIInChI=1S/C11H13F2NO2/c1-16-10(15)6-9(14)7-2-4-8(5-3-7)11(12)13/h2-5,9,11H,6,14H2,1H3/t9-/m1/s1
InChIKeyMYMBDXPKWUGHND-SECBINFHSA-N
MW229.23 g/mol
LogP2.19
Rot. Bonds4

About methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate

methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate (PubChem CID 79018359) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
PubChem CID79018359
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Namemethyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@@H](N)c1ccc(C(F)F)cc1
InChIInChI=1S/C11H13F2NO2/c1-16-10(15)6-9(14)7-2-4-8(5-3-7)11(12)13/h2-5,9,11H,6,14H2,1H3/t9-/m1/s1
InChIKeyMYMBDXPKWUGHND-SECBINFHSA-N
XLogP2.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride
CID 174705729
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl (3R)-3-amino-3-[4-(methoxymethyl)phenyl]propanoate
CID 79013708
methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940
methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate
CID 79018358
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 42957249
(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
CID 79016031

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate (CID 79018359) is methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate is COC(=O)C[C@@H](N)c1ccc(C(F)F)cc1.
What is the InChIKey of methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate?
The InChIKey is MYMBDXPKWUGHND-SECBINFHSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-16-10(15)6-9(14)7-2-4-8(5-3-7)11(12)13/h2-5,9,11H,6,14H2,1H3/t9-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate?
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate has a molecular weight of 229.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate is sourced from PubChem (CID 79018359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).