ethyl (3S)-3-amino-3-[3-[[2-(difluoromethoxy)phenyl]methyl]phenyl]propanoate

C19H21F2NO3 — CID 140935955

IUPACethyl (3S)-3-amino-3-[3-[[2-(difluoromethoxy)phenyl]methyl]phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cccc(Cc2ccccc2OC(F)F)c1
InChIInChI=1S/C19H21F2NO3/c1-2-24-18(23)12-16(22)14-8-5-6-13(10-14)11-15-7-3-4-9-17(15)25-19(20)21/h3-10,16,19H,2,11-12,22H2,1H3/t16-/m0/s1
InChIKeyKFCRNYUZNKHPJK-INIZCTEOSA-N
MW349.38 g/mol
LogP3.83
Rot. Bonds8

About ethyl (3S)-3-amino-3-[3-[[2-(difluoromethoxy)phenyl]methyl]phenyl]propanoate

ethyl (3S)-3-amino-3-[3-[[2-(difluoromethoxy)phenyl]methyl]phenyl]propanoate (PubChem CID 140935955) has the molecular formula C19H21F2NO3 and a molecular weight of 349.38 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[3-[[2-(difluoromethoxy)phenyl]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[3-[[2-(difluoromethoxy)phenyl]methyl]phenyl]propanoate
PubChem CID140935955
Molecular FormulaC19H21F2NO3
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Nameethyl (3S)-3-amino-3-[3-[[2-(difluoromethoxy)phenyl]methyl]phenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cccc(Cc2ccccc2OC(F)F)c1
InChIInChI=1S/C19H21F2NO3/c1-2-24-18(23)12-16(22)14-8-5-6-13(10-14)11-15-7-3-4-9-17(15)25-19(20)21/h3-10,16,19H,2,11-12,22H2,1H3/t16-/m0/s1
InChIKeyKFCRNYUZNKHPJK-INIZCTEOSA-N
XLogP3.83
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155
tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate
CID 135367498
ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate
CID 43147898
ethyl 3-amino-3-[3-(2-methoxyphenyl)phenyl]propanoate
CID 175002076
ethyl 2-[2-chloro-3-(difluoromethoxy)phenyl]acetate
CID 171028407
ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171229816
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate
CID 140935887
ethyl (3R)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate
CID 140935923

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[3-[[2-(difluoromethoxy)phenyl]methyl]phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-[3-[[2-(difluoromethoxy)phenyl]methyl]phenyl]propanoate (CID 140935955) is ethyl (3S)-3-amino-3-[3-[[2-(difluoromethoxy)phenyl]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-[3-[[2-(difluoromethoxy)phenyl]methyl]phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-[3-[[2-(difluoromethoxy)phenyl]methyl]phenyl]propanoate is CCOC(=O)C[C@H](N)c1cccc(Cc2ccccc2OC(F)F)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-[3-[[2-(difluoromethoxy)phenyl]methyl]phenyl]propanoate?
The InChIKey is KFCRNYUZNKHPJK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21F2NO3/c1-2-24-18(23)12-16(22)14-8-5-6-13(10-14)11-15-7-3-4-9-17(15)25-19(20)21/h3-10,16,19H,2,11-12,22H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-[3-[[2-(difluoromethoxy)phenyl]methyl]phenyl]propanoate?
ethyl (3S)-3-amino-3-[3-[[2-(difluoromethoxy)phenyl]methyl]phenyl]propanoate has a molecular weight of 349.38 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[3-[[2-(difluoromethoxy)phenyl]methyl]phenyl]propanoate is sourced from PubChem (CID 140935955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).