methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride

C11H14ClF2NO3 — CID 174705729

IUPACmethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCOC(=O)CC(N)c1ccc(OC(F)F)cc1.Cl
InChIInChI=1S/C11H13F2NO3.ClH/c1-16-10(15)6-9(14)7-2-4-8(5-3-7)17-11(12)13;/h2-5,9,11H,6,14H2,1H3;1H
InChIKeyVVWRDQHSFAQREM-UHFFFAOYSA-N
MW281.69 g/mol
LogP2.27
Rot. Bonds5

About methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride

methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride (PubChem CID 174705729) has the molecular formula C11H14ClF2NO3 and a molecular weight of 281.69 g/mol. Its IUPAC name is methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride
PubChem CID174705729
Molecular FormulaC11H14ClF2NO3
Molecular Weight281.69 g/mol
Exact Mass281.06
IUPAC Namemethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCOC(=O)CC(N)c1ccc(OC(F)F)cc1.Cl
InChIInChI=1S/C11H13F2NO3.ClH/c1-16-10(15)6-9(14)7-2-4-8(5-3-7)17-11(12)13;/h2-5,9,11H,6,14H2,1H3;1H
InChIKeyVVWRDQHSFAQREM-UHFFFAOYSA-N
XLogP2.27
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate
CID 43147898
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
(3S)-3-amino-3-[4-(difluoromethoxy)phenyl]propanamide
CID 29059969
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 42957249
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249296
methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate
CID 171242566
methyl 3-[4-(difluoromethoxy)phenyl]-3-(ethylamino)propanoate
CID 65234653
methyl (2R)-2-amino-2-[4-(difluoromethoxy)phenyl]acetate
CID 93311120

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride (CID 174705729) is methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride is COC(=O)CC(N)c1ccc(OC(F)F)cc1.Cl.
What is the InChIKey of methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride?
The InChIKey is VVWRDQHSFAQREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3.ClH/c1-16-10(15)6-9(14)7-2-4-8(5-3-7)17-11(12)13;/h2-5,9,11H,6,14H2,1H3;1H.
What are the key properties of methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride?
methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride has a molecular weight of 281.69 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 174705729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).